4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine

C79H108FN15O2 — CID 157094960

IUPAC4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(n1)c(C1CCC(C)CC1)cn2-c1ccc(F)cc1.CCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H40N6O.C28H39N5O.C23H29FN4/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33;1-2-3-15-29-28-30-18-26-27(31-28)25(22-9-13-24(34)14-10-22)20-33(26)23-11-7-21(8-12-23)19-32-16-5-4-6-17-32;1-3-4-13-25-23-26-14-21-22(27-23)20(17-7-5-16(2)6-8-17)15-28(21)19-11-9-18(24)10-12-19/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31);7-8,11-12,18,20,22,24,34H,2-6,9-10,13-17,19H2,1H3,(H,29,30,31);9-12,14-17H,3-8,13H2,1-2H3,(H,25,26,27)
InChIKeyAFCGJTPDSHDBQV-UHFFFAOYSA-N
MW1318.83 g/mol
LogP16.24
Rot. Bonds22

About 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine

4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 157094960) has the molecular formula C79H108FN15O2 and a molecular weight of 1318.83 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID157094960
Molecular FormulaC79H108FN15O2
Molecular Weight1318.83 g/mol
Exact Mass1317.88
IUPAC Name4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(n1)c(C1CCC(C)CC1)cn2-c1ccc(F)cc1.CCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C28H40N6O.C28H39N5O.C23H29FN4/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33;1-2-3-15-29-28-30-18-26-27(31-28)25(22-9-13-24(34)14-10-22)20-33(26)23-11-7-21(8-12-23)19-32-16-5-4-6-17-32;1-3-4-13-25-23-26-14-21-22(27-23)20(17-7-5-16(2)6-8-17)15-28(21)19-11-9-18(24)10-12-19/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31);7-8,11-12,18,20,22,24,34H,2-6,9-10,13-17,19H2,1H3,(H,29,30,31);9-12,14-17H,3-8,13H2,1-2H3,(H,25,26,27)
InChIKeyAFCGJTPDSHDBQV-UHFFFAOYSA-N
XLogP16.24
TPSA178.40 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.83
LogP ≤ 516.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine with MolForge

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Related Compounds

4-[5-[(5-Piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
CID 58300077
US9725449, Example 183
CID 122694870
4-[[8-(2-Fluoroanilino)-9-[4-(2-hydroxypropan-2-yl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
CID 57639418
2-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butane-1,3-diol
CID 87393963
4-[[8-(2,4-Difluoroanilino)-9-[4-(1-piperidin-1-ylethenyl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
CID 89166723
4-[[9-Cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332830
2-[1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidin-4-yl]propan-2-ol
CID 122686477
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 122686626
4-[5-[4-[[3-[4-[5-[4-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 123786290
(2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol
CID 126596173
4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944000
4-[8-(2-Fluoroanilino)-2-[(4-methylphenyl)methyl]purin-9-yl]cyclohexan-1-ol
CID 148094284

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 157094960) is 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine is CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(n1)c(C1CCC(C)CC1)cn2-c1ccc(F)cc1.CCCCNc1ncc2c(n1)c(C1CCC(O)CC1)cn2-c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is AFCGJTPDSHDBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O.C28H39N5O.C23H29FN4/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33;1-2-3-15-29-28-30-18-26-27(31-28)25(22-9-13-24(34)14-10-22)20-33(26)23-11-7-21(8-12-23)19-32-16-5-4-6-17-32;1-3-4-13-25-23-26-14-21-22(27-23)20(17-7-5-16(2)6-8-17)15-28(21)19-11-9-18(24)10-12-19/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31);7-8,11-12,18,20,22,24,34H,2-6,9-10,13-17,19H2,1H3,(H,29,30,31);9-12,14-17H,3-8,13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 1318.83 g/mol, XLogP of 16.24, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol;N-butyl-5-(4-fluorophenyl)-7-(4-methylcyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 157094960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).