2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine

C174H313N32O14P5 — CID 157277540

IUPAC2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESCC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CCN1CCP(=O)(O)O.CC1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC(C)N1CCP(=O)(O)O.CCOP(C)(=O)CCN1C(C)CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1C.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1c1ccccc1.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C38H63N6O2P.C37H68N7O3P.C34H62N7O4P.C34H63N6O2P.C31H57N6O3P/c1-3-46-47(2,45)27-26-43-24-25-44(30-35(43)34-18-12-7-13-19-34)37-28-36(39)41-38(42-37)40-29-33-22-20-32(21-23-33)17-9-5-4-8-14-31-15-10-6-11-16-31;1-6-47-48(5,46)25-24-43-22-23-44(28-32(43)35(45)42-37(2,3)4)34-26-33(38)40-36(41-34)39-27-31-20-18-30(19-21-31)17-11-8-7-10-14-29-15-12-9-13-16-29;1-34(2,3)39-32(42)29-25-41(20-19-40(29)21-22-46(43,44)45)31-23-30(35)37-33(38-31)36-24-28-17-15-27(16-18-28)14-8-5-4-7-11-26-12-9-6-10-13-26;1-5-42-43(4,41)22-21-40-27(2)25-39(26-28(40)3)33-23-32(35)37-34(38-33)36-24-31-19-17-30(18-20-31)16-10-7-6-9-13-29-14-11-8-12-15-29;1-24-22-36(23-25(2)37(24)18-19-41(38,39)40)30-20-29(32)34-31(35-30)33-21-28-16-14-27(15-17-28)13-7-4-3-6-10-26-11-8-5-9-12-26/h7,12-13,18-19,28,31-33,35H,3-6,8-11,14-17,20-27,29-30H2,1-2H3,(H3,39,40,41,42);26,29-32H,6-25,27-28H2,1-5H3,(H,42,45)(H3,38,39,40,41);23,26-29H,4-22,24-25H2,1-3H3,(H,39,42)(H2,43,44,45)(H3,35,36,37,38);23,27-31H,5-22,24-26H2,1-4H3,(H3,35,36,37,38);20,24-28H,3-19,21-23H2,1-2H3,(H2,38,39,40)(H3,32,33,34,35)/t;30?,31?,32-,48?;27?,28?,29-;;/m.00../s1
InChIKeyAZGZGOJBZZPOSU-DGVSZQFXSA-N
MW3232.50 g/mol
LogP36.65
Rot. Bonds79

About 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine

2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 157277540) has the molecular formula C174H313N32O14P5 and a molecular weight of 3232.50 g/mol. Its IUPAC name is 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID157277540
Molecular FormulaC174H313N32O14P5
Molecular Weight3232.50 g/mol
Exact Mass3230.35
IUPAC Name2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESCC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CCN1CCP(=O)(O)O.CC1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC(C)N1CCP(=O)(O)O.CCOP(C)(=O)CCN1C(C)CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1C.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1c1ccccc1.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C38H63N6O2P.C37H68N7O3P.C34H62N7O4P.C34H63N6O2P.C31H57N6O3P/c1-3-46-47(2,45)27-26-43-24-25-44(30-35(43)34-18-12-7-13-19-34)37-28-36(39)41-38(42-37)40-29-33-22-20-32(21-23-33)17-9-5-4-8-14-31-15-10-6-11-16-31;1-6-47-48(5,46)25-24-43-22-23-44(28-32(43)35(45)42-37(2,3)4)34-26-33(38)40-36(41-34)39-27-31-20-18-30(19-21-31)17-11-8-7-10-14-29-15-12-9-13-16-29;1-34(2,3)39-32(42)29-25-41(20-19-40(29)21-22-46(43,44)45)31-23-30(35)37-33(38-31)36-24-28-17-15-27(16-18-28)14-8-5-4-7-11-26-12-9-6-10-13-26;1-5-42-43(4,41)22-21-40-27(2)25-39(26-28(40)3)33-23-32(35)37-34(38-33)36-24-31-19-17-30(18-20-31)16-10-7-6-9-13-29-14-11-8-12-15-29;1-24-22-36(23-25(2)37(24)18-19-41(38,39)40)30-20-29(32)34-31(35-30)33-21-28-16-14-27(15-17-28)13-7-4-3-6-10-26-11-8-5-9-12-26/h7,12-13,18-19,28,31-33,35H,3-6,8-11,14-17,20-27,29-30H2,1-2H3,(H3,39,40,41,42);26,29-32H,6-25,27-28H2,1-5H3,(H,42,45)(H3,38,39,40,41);23,26-29H,4-22,24-25H2,1-3H3,(H,39,42)(H2,43,44,45)(H3,35,36,37,38);23,27-31H,5-22,24-26H2,1-4H3,(H3,35,36,37,38);20,24-28H,3-19,21-23H2,1-2H3,(H2,38,39,40)(H3,32,33,34,35)/t;30?,31?,32-,48?;27?,28?,29-;;/m.00../s1
InChIKeyAZGZGOJBZZPOSU-DGVSZQFXSA-N
XLogP36.65
TPSA603.71 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds79
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003232.50
LogP ≤ 536.65
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine (CID 157277540) is 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine is CC(C)(C)NC(=O)[C@@H]1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CCN1CCP(=O)(O)O.CC1CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC(C)N1CCP(=O)(O)O.CCOP(C)(=O)CCN1C(C)CN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1C.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)CC1c1ccccc1.CCOP(C)(=O)CCN1CCN(c2cc(N)nc(NCC3CCC(CCCCCCC4CCCCC4)CC3)n2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is AZGZGOJBZZPOSU-DGVSZQFXSA-N. The full InChI is InChI=1S/C38H63N6O2P.C37H68N7O3P.C34H62N7O4P.C34H63N6O2P.C31H57N6O3P/c1-3-46-47(2,45)27-26-43-24-25-44(30-35(43)34-18-12-7-13-19-34)37-28-36(39)41-38(42-37)40-29-33-22-20-32(21-23-33)17-9-5-4-8-14-31-15-10-6-11-16-31;1-6-47-48(5,46)25-24-43-22-23-44(28-32(43)35(45)42-37(2,3)4)34-26-33(38)40-36(41-34)39-27-31-20-18-30(19-21-31)17-11-8-7-10-14-29-15-12-9-13-16-29;1-34(2,3)39-32(42)29-25-41(20-19-40(29)21-22-46(43,44)45)31-23-30(35)37-33(38-31)36-24-28-17-15-27(16-18-28)14-8-5-4-7-11-26-12-9-6-10-13-26;1-5-42-43(4,41)22-21-40-27(2)25-39(26-28(40)3)33-23-32(35)37-34(38-33)36-24-31-19-17-30(18-20-31)16-10-7-6-9-13-29-14-11-8-12-15-29;1-24-22-36(23-25(2)37(24)18-19-41(38,39)40)30-20-29(32)34-31(35-30)33-21-28-16-14-27(15-17-28)13-7-4-3-6-10-26-11-8-5-9-12-26/h7,12-13,18-19,28,31-33,35H,3-6,8-11,14-17,20-27,29-30H2,1-2H3,(H3,39,40,41,42);26,29-32H,6-25,27-28H2,1-5H3,(H,42,45)(H3,38,39,40,41);23,26-29H,4-22,24-25H2,1-3H3,(H,39,42)(H2,43,44,45)(H3,35,36,37,38);23,27-31H,5-22,24-26H2,1-4H3,(H3,35,36,37,38);20,24-28H,3-19,21-23H2,1-2H3,(H2,38,39,40)(H3,32,33,34,35)/t;30?,31?,32-,48?;27?,28?,29-;;/m.00../s1.
What are the key properties of 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine?
2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 3232.50 g/mol, XLogP of 36.65, 79 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2-(tert-butylcarbamoyl)piperazin-1-yl]ethylphosphonic acid;(2S)-4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-N-tert-butyl-1-[2-[ethoxy(methyl)phosphoryl]ethyl]piperazine-2-carboxamide;2-[4-[6-amino-2-[[4-(6-cyclohexylhexyl)cyclohexyl]methylamino]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethylphosphonic acid;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-(6-cyclohexylhexyl)cyclohexyl]methyl]-6-[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-3-phenylpiperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157277540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).