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

C114H180N24O8 — CID 157421651

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C29H46N6O2.2C28H44N6O2/c2*1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3;2*1-3-6-19(2)31-28-30-17-23-24(18-34(26(23)32-28)21-8-10-22(35)11-9-21)20-12-15-33(16-13-20)27(36)25-7-4-5-14-29-25/h2*18-23,26,36H,4-17H2,1-3H3,(H,30,31,32);2*17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t20-,22?,23?,26?;20-,22?,23?,26-;19-,21?,22?,25+;19-,21?,22?,25-/m0000/s1
InChIKeyBPMAUJFTYRWWOB-ZASVAEJNSA-N
MW2014.85 g/mol
LogP18.11
Rot. Bonds28

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 157421651) has the molecular formula C114H180N24O8 and a molecular weight of 2014.85 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
PubChem CID157421651
Molecular FormulaC114H180N24O8
Molecular Weight2014.85 g/mol
Exact Mass2013.44
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C29H46N6O2.2C28H44N6O2/c2*1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3;2*1-3-6-19(2)31-28-30-17-23-24(18-34(26(23)32-28)21-8-10-22(35)11-9-21)20-12-15-33(16-13-20)27(36)25-7-4-5-14-29-25/h2*18-23,26,36H,4-17H2,1-3H3,(H,30,31,32);2*17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t20-,22?,23?,26?;20-,22?,23?,26-;19-,21?,22?,25+;19-,21?,22?,25-/m0000/s1
InChIKeyBPMAUJFTYRWWOB-ZASVAEJNSA-N
XLogP18.11
TPSA363.66 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002014.85
LogP ≤ 518.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

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

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Launch Full Analysis

Related Compounds

US11001586, Example 22
CID 146402922
US11001586, Example 11
CID 146402932
US11001586, Example 26
CID 146403021
US11001586, Example 15
CID 146402975
US11001586, Example 16
CID 146402996
US11001586, Example 23
CID 146403011
US11001586, Example 25
CID 146403046
US11001586, Example 21
CID 146403048
US11001586, Example 24
CID 146403051
US11001586, Example 8
CID 146403060
US11001586, Example 19
CID 162369094
(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

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone (CID 157421651) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
The InChIKey is BPMAUJFTYRWWOB-ZASVAEJNSA-N. The full InChI is InChI=1S/2C29H46N6O2.2C28H44N6O2/c2*1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3;2*1-3-6-19(2)31-28-30-17-23-24(18-34(26(23)32-28)21-8-10-22(35)11-9-21)20-12-15-33(16-13-20)27(36)25-7-4-5-14-29-25/h2*18-23,26,36H,4-17H2,1-3H3,(H,30,31,32);2*17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t20-,22?,23?,26?;20-,22?,23?,26-;19-,21?,22?,25+;19-,21?,22?,25-/m0000/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 2014.85 g/mol, XLogP of 18.11, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 157421651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).