cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone

C85H132N16O6 — CID 158710888

IUPACcyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C28H44N6O2.C28H43N5O2/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21;1-3-6-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-9-11-23(34)12-10-22)20-13-15-32(16-14-20)27(35)21-7-4-5-8-21/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31);17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t20-,23?,24?;19-,21?,22?,23?;19-,22?,23?/m000/s1
InChIKeyIIRWCGQLBJMQOX-RHKWRWFDSA-N
MW1474.10 g/mol
LogP15.36
Rot. Bonds21

About cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone

cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone (PubChem CID 158710888) has the molecular formula C85H132N16O6 and a molecular weight of 1474.10 g/mol. Its IUPAC name is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
PubChem CID158710888
Molecular FormulaC85H132N16O6
Molecular Weight1474.10 g/mol
Exact Mass1473.05
IUPAC Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C28H44N6O2.C28H43N5O2/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21;1-3-6-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-9-11-23(34)12-10-22)20-13-15-32(16-14-20)27(35)21-7-4-5-8-21/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31);17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t20-,23?,24?;19-,21?,22?,23?;19-,22?,23?/m000/s1
InChIKeyIIRWCGQLBJMQOX-RHKWRWFDSA-N
XLogP15.36
TPSA253.08 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001474.10
LogP ≤ 515.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone 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 11
CID 146402932
US11001586, Example 26
CID 146403021
US11001586, Example 17
CID 146402889
US11001586, Example 18
CID 146402935
US11001586, Example 23
CID 146403011
US11001586, Example 25
CID 146403046
US11001586, Example 24
CID 146403051
US11001586, Example 8
CID 146403060
(2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 160539042
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 146402890
[4-[7-(4-Hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 146402891
[4-[7-(4-Hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 146402933

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone?
The IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone (CID 158710888) is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)C4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone?
The InChIKey is IIRWCGQLBJMQOX-RHKWRWFDSA-N. The full InChI is InChI=1S/C29H45N5O2.C28H44N6O2.C28H43N5O2/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-4-5-19(2)30-28-29-16-24-25(18-34(26(24)31-28)22-6-8-23(35)9-7-22)20-11-14-33(15-12-20)27(36)21-10-13-32(3)17-21;1-3-6-19(2)30-28-29-17-24-25(18-33(26(24)31-28)22-9-11-23(34)12-10-22)20-13-15-32(16-14-20)27(35)21-7-4-5-8-21/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);16,18-23,35H,4-15,17H2,1-3H3,(H,29,30,31);17-23,34H,3-16H2,1-2H3,(H,29,30,31)/t20-,23?,24?;19-,21?,22?,23?;19-,22?,23?/m000/s1.
What are the key properties of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone?
cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone has a molecular weight of 1474.10 g/mol, XLogP of 15.36, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;cyclopentyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 158710888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).