4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C86H132N16O4 — CID 157386900

IUPAC4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCN(C)CC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O2.C28H46N6O.C28H45N5O/c1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-4-5-20(2)30-28-29-18-25-26(19-34(27(25)31-28)23-6-8-24(35)9-7-23)21-10-16-33(17-11-21)22-12-14-32(3)15-13-22;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,35H,4-17H2,1-3H3,(H,29,30,31);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t21-,24?,25?;2*20-,23?,24?/m000/s1
InChIKeyBLNTUTCBSUDYOL-GSKFVOFASA-N
MW1454.11 g/mol
LogP16.64
Rot. Bonds21

About 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 157386900) has the molecular formula C86H132N16O4 and a molecular weight of 1454.11 g/mol. Its IUPAC name is 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID157386900
Molecular FormulaC86H132N16O4
Molecular Weight1454.11 g/mol
Exact Mass1453.06
IUPAC Name4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCN(C)CC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O2.C28H46N6O.C28H45N5O/c1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-4-5-20(2)30-28-29-18-25-26(19-34(27(25)31-28)23-6-8-24(35)9-7-23)21-10-16-33(17-11-21)22-12-14-32(3)15-13-22;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,35H,4-17H2,1-3H3,(H,29,30,31);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t21-,24?,25?;2*20-,23?,24?/m000/s1
InChIKeyBLNTUTCBSUDYOL-GSKFVOFASA-N
XLogP16.64
TPSA218.94 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.11
LogP ≤ 516.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11001586, Example 55
CID 146402892
(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146403042
US11001586, Example 74
CID 146402895
US11001586, Example 70
CID 146402900
US11001586, Example 73
CID 146402908
US11001586, Example 35
CID 146402921
US11001586, Example 76
CID 146402924
US11001586, Example 77
CID 146402934
US11001586, Example 29
CID 146402979
US11001586, Example 27
CID 146402983
US11001586, Example 79
CID 146402990
US11001586, Example 28
CID 146402997

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 157386900) is 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCN(C)CC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is BLNTUTCBSUDYOL-GSKFVOFASA-N. The full InChI is InChI=1S/C30H41N5O2.C28H46N6O.C28H45N5O/c1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-4-5-20(2)30-28-29-18-25-26(19-34(27(25)31-28)23-6-8-24(35)9-7-23)21-10-16-33(17-11-21)22-12-14-32(3)15-13-22;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,35H,4-17H2,1-3H3,(H,29,30,31);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t21-,24?,25?;2*20-,23?,24?/m000/s1.
What are the key properties of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1454.11 g/mol, XLogP of 16.64, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone;4-[5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157386900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).