[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone

C27H42N6O2 — CID 146402975

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H42N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h16-21,24,28,34H,3-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?,24?/m0/s1
InChIKeyMAABCPMXYCJJMB-SQPDQVTPSA-N
MW482.67 g/mol
LogP3.97
Rot. Bonds7

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 146402975) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 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]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID146402975
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H42N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h16-21,24,28,34H,3-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?,24?/m0/s1
InChIKeyMAABCPMXYCJJMB-SQPDQVTPSA-N
XLogP3.97
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.97
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]-pyrrolidin-2-ylmethanone 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]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone (CID 146402975) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone.
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]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCN4)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]-pyrrolidin-2-ylmethanone?
The InChIKey is MAABCPMXYCJJMB-SQPDQVTPSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-3-5-18(2)30-27-29-16-22-23(17-33(25(22)31-27)20-7-9-21(34)10-8-20)19-11-14-32(15-12-19)26(35)24-6-4-13-28-24/h16-21,24,28,34H,3-15H2,1-2H3,(H,29,30,31)/t18-,20?,21?,24?/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]-pyrrolidin-2-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 482.67 g/mol, XLogP of 3.97, 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]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 146402975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).