(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine

C173H307N49O — CID 157455570

IUPAC(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1.CC1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC(C)N1.Nc1cc(N2CC3CC2CN3)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC(c3ccccc3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C31H50N8.C30H55N9O.C30H54N8.C29H52N8.C27H50N8.C26H46N8/c32-29-20-30(39-19-18-35-28(23-39)26-8-3-1-4-9-26)38-31(37-29)36-22-25-14-12-24(13-15-25)21-33-16-7-17-34-27-10-5-2-6-11-27;1-30(2,3)38-28(40)25-21-39(17-16-34-25)27-18-26(31)36-29(37-27)35-20-23-12-10-22(11-13-23)19-32-14-7-15-33-24-8-5-4-6-9-24;31-27-20-28(38-19-18-35-30(23-38)14-5-2-6-15-30)37-29(36-27)34-22-25-12-10-24(11-13-25)21-32-16-7-17-33-26-8-3-1-4-9-26;30-26-19-27(37-18-17-34-29(22-37)13-4-5-14-29)36-28(35-26)33-21-24-11-9-23(10-12-24)20-31-15-6-16-32-25-7-2-1-3-8-25;1-20-18-35(19-21(2)32-20)26-15-25(28)33-27(34-26)31-17-23-11-9-22(10-12-23)16-29-13-6-14-30-24-7-4-3-5-8-24;27-24-14-25(34-18-22-13-23(34)17-30-22)33-26(32-24)31-16-20-9-7-19(8-10-20)15-28-11-4-12-29-21-5-2-1-3-6-21/h1,3-4,8-9,20,24-25,27-28,33-35H,2,5-7,10-19,21-23H2,(H3,32,36,37,38);18,22-25,32-34H,4-17,19-21H2,1-3H3,(H,38,40)(H3,31,35,36,37);20,24-26,32-33,35H,1-19,21-23H2,(H3,31,34,36,37);19,23-25,31-32,34H,1-18,20-22H2,(H3,30,33,35,36);15,20-24,29-30,32H,3-14,16-19H2,1-2H3,(H3,28,31,33,34);14,19-23,28-30H,1-13,15-18H2,(H3,27,31,32,33)/t;22?,23?,25-;;;;/m.0..../s1
InChIKeyBTHWEWIVICHKAL-PHESSHRPSA-N
MW3089.70 g/mol
LogP21.49
Rot. Bonds68

About (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine

(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 157455570) has the molecular formula C173H307N49O and a molecular weight of 3089.70 g/mol. Its IUPAC name is (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID157455570
Molecular FormulaC173H307N49O
Molecular Weight3089.70 g/mol
Exact Mass3087.55
IUPAC Name(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1.CC1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC(C)N1.Nc1cc(N2CC3CC2CN3)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC(c3ccccc3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C31H50N8.C30H55N9O.C30H54N8.C29H52N8.C27H50N8.C26H46N8/c32-29-20-30(39-19-18-35-28(23-39)26-8-3-1-4-9-26)38-31(37-29)36-22-25-14-12-24(13-15-25)21-33-16-7-17-34-27-10-5-2-6-11-27;1-30(2,3)38-28(40)25-21-39(17-16-34-25)27-18-26(31)36-29(37-27)35-20-23-12-10-22(11-13-23)19-32-14-7-15-33-24-8-5-4-6-9-24;31-27-20-28(38-19-18-35-30(23-38)14-5-2-6-15-30)37-29(36-27)34-22-25-12-10-24(11-13-25)21-32-16-7-17-33-26-8-3-1-4-9-26;30-26-19-27(37-18-17-34-29(22-37)13-4-5-14-29)36-28(35-26)33-21-24-11-9-23(10-12-24)20-31-15-6-16-32-25-7-2-1-3-8-25;1-20-18-35(19-21(2)32-20)26-15-25(28)33-27(34-26)31-17-23-11-9-22(10-12-23)16-29-13-6-14-30-24-7-4-3-5-8-24;27-24-14-25(34-18-22-13-23(34)17-30-22)33-26(32-24)31-16-20-9-7-19(8-10-20)15-28-11-4-12-29-21-5-2-1-3-6-21/h1,3-4,8-9,20,24-25,27-28,33-35H,2,5-7,10-19,21-23H2,(H3,32,36,37,38);18,22-25,32-34H,4-17,19-21H2,1-3H3,(H,38,40)(H3,31,35,36,37);20,24-26,32-33,35H,1-19,21-23H2,(H3,31,34,36,37);19,23-25,31-32,34H,1-18,20-22H2,(H3,30,33,35,36);15,20-24,29-30,32H,3-14,16-19H2,1-2H3,(H3,28,31,33,34);14,19-23,28-30H,1-13,15-18H2,(H3,27,31,32,33)/t;22?,23?,25-;;;;/m.0..../s1
InChIKeyBTHWEWIVICHKAL-PHESSHRPSA-N
XLogP21.49
TPSA648.06 Ų
H-Bond Donors31
H-Bond Acceptors49
Rotatable Bonds68
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003089.70
LogP ≤ 521.49
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 157455570) is (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine is CC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CCN1.CC1CN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC(C)N1.Nc1cc(N2CC3CC2CN3)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC(c3ccccc3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCNC3(CCCCC3)C2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.
What is the InChIKey of (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is BTHWEWIVICHKAL-PHESSHRPSA-N. The full InChI is InChI=1S/C31H50N8.C30H55N9O.C30H54N8.C29H52N8.C27H50N8.C26H46N8/c32-29-20-30(39-19-18-35-28(23-39)26-8-3-1-4-9-26)38-31(37-29)36-22-25-14-12-24(13-15-25)21-33-16-7-17-34-27-10-5-2-6-11-27;1-30(2,3)38-28(40)25-21-39(17-16-34-25)27-18-26(31)36-29(37-27)35-20-23-12-10-22(11-13-23)19-32-14-7-15-33-24-8-5-4-6-9-24;31-27-20-28(38-19-18-35-30(23-38)14-5-2-6-15-30)37-29(36-27)34-22-25-12-10-24(11-13-25)21-32-16-7-17-33-26-8-3-1-4-9-26;30-26-19-27(37-18-17-34-29(22-37)13-4-5-14-29)36-28(35-26)33-21-24-11-9-23(10-12-24)20-31-15-6-16-32-25-7-2-1-3-8-25;1-20-18-35(19-21(2)32-20)26-15-25(28)33-27(34-26)31-17-23-11-9-22(10-12-23)16-29-13-6-14-30-24-7-4-3-5-8-24;27-24-14-25(34-18-22-13-23(34)17-30-22)33-26(32-24)31-16-20-9-7-19(8-10-20)15-28-11-4-12-29-21-5-2-1-3-6-21/h1,3-4,8-9,20,24-25,27-28,33-35H,2,5-7,10-19,21-23H2,(H3,32,36,37,38);18,22-25,32-34H,4-17,19-21H2,1-3H3,(H,38,40)(H3,31,35,36,37);20,24-26,32-33,35H,1-19,21-23H2,(H3,31,34,36,37);19,23-25,31-32,34H,1-18,20-22H2,(H3,30,33,35,36);15,20-24,29-30,32H,3-14,16-19H2,1-2H3,(H3,28,31,33,34);14,19-23,28-30H,1-13,15-18H2,(H3,27,31,32,33)/t;22?,23?,25-;;;;/m.0..../s1.
What are the key properties of (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine?
(2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 3089.70 g/mol, XLogP of 21.49, 68 rotatable bonds, 31 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butylpiperazine-2-carboxamide;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(6,9-diazaspiro[4.5]decan-9-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(1,4-diazaspiro[5.5]undecan-4-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3,5-dimethylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-(3-phenylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157455570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).