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

C27H37N7O2 — CID 146402961

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 146402961) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 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]-pyrimidin-5-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]-pyrimidin-5-ylmethanone
• PubChem CID: 146402961
• Molecular Formula: C27H37N7O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.30
• IUPAC Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C27H37N7O2/c1-3-4-18(2)31-27-30-15-23-24(16-34(25(23)32-27)21-5-7-22(35)8-6-21)19-9-11-33(12-10-19)26(36)20-13-28-17-29-14-20/h13-19,21-22,35H,3-12H2,1-2H3,(H,30,31,32)/t18-,21?,22?/m0/s1
• InChIKey: ZAPJKVKBAKZIMU-XTWGIRIWSA-N
• XLogP: 4.32
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-pyrimidin-5-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]-pyrimidin-5-ylmethanone (CID 146402961) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-5-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]-pyrimidin-5-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]-pyrimidin-5-ylmethanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)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]-pyrimidin-5-ylmethanone?

The InChIKey is ZAPJKVKBAKZIMU-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-4-18(2)31-27-30-15-23-24(16-34(25(23)32-27)21-5-7-22(35)8-6-21)19-9-11-33(12-10-19)26(36)20-13-28-17-29-14-20/h13-19,21-22,35H,3-12H2,1-2H3,(H,30,31,32)/t18-,21?,22?/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]-pyrimidin-5-ylmethanone?

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 491.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 146402961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).