[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

C28H44N6O2 — CID 146402985

IUPAC[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
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-3-6-19(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/h17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21?,22?,25+/m0/s1
InChIKeySSXZMLFKSRFQIX-SWUAWBCMSA-N
MW496.70 g/mol
LogP4.36
Rot. Bonds7

About [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]-[(2R)-piperidin-2-yl]methanone (PubChem CID 146402985) has the molecular formula C28H44N6O2 and a molecular weight of 496.70 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]-[(2R)-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]-[(2R)-piperidin-2-yl]methanone
PubChem CID146402985
Molecular FormulaC28H44N6O2
Molecular Weight496.70 g/mol
Exact Mass496.35
IUPAC Name[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
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H44N6O2/c1-3-6-19(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/h17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21?,22?,25+/m0/s1
InChIKeySSXZMLFKSRFQIX-SWUAWBCMSA-N
XLogP4.36
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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]-[(2R)-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]-[(2R)-piperidin-2-yl]methanone (CID 146402985) is [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.
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]-[(2R)-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]-[(2R)-piperidin-2-yl]methanone is 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]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is SSXZMLFKSRFQIX-SWUAWBCMSA-N. The full InChI is InChI=1S/C28H44N6O2/c1-3-6-19(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/h17-22,25,29,35H,3-16H2,1-2H3,(H,30,31,32)/t19-,21?,22?,25+/m0/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]-[(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]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 496.70 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 146402985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).