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

C28H38N6O2 — CID 146402997

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h4,6,13,16-20,22-23,35H,3,5,7-12,14-15H2,1-2H3,(H,30,31,32)/t19-,22?,23?/m0/s1
InChIKeyNAAAZTBWVPSSHE-BVVFMGSASA-N
MW490.65 g/mol
LogP4.92
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 146402997) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 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]-pyridin-3-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]-pyridin-3-ylmethanone
PubChem CID146402997
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h4,6,13,16-20,22-23,35H,3,5,7-12,14-15H2,1-2H3,(H,30,31,32)/t19-,22?,23?/m0/s1
InChIKeyNAAAZTBWVPSSHE-BVVFMGSASA-N
XLogP4.92
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
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]-pyridin-3-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]-pyridin-3-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]-pyridin-3-ylmethanone (CID 146402997) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-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]-pyridin-3-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]-pyridin-3-ylmethanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccnc4)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]-pyridin-3-ylmethanone?
The InChIKey is NAAAZTBWVPSSHE-BVVFMGSASA-N. The full InChI is InChI=1S/C28H38N6O2/c1-3-5-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-7-9-23(35)10-8-22)20-11-14-33(15-12-20)27(36)21-6-4-13-29-16-21/h4,6,13,16-20,22-23,35H,3,5,7-12,14-15H2,1-2H3,(H,30,31,32)/t19-,22?,23?/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]-pyridin-3-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 490.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 146402997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).