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

C29H40N6O2 — CID 146402921

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 146402921) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 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]-(2-methyl-4-pyridinyl)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]-(2-methyl-4-pyridinyl)methanone
• PubChem CID: 146402921
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H40N6O2/c1-4-5-19(2)32-29-31-17-25-26(18-35(27(25)33-29)23-6-8-24(36)9-7-23)21-11-14-34(15-12-21)28(37)22-10-13-30-20(3)16-22/h10,13,16-19,21,23-24,36H,4-9,11-12,14-15H2,1-3H3,(H,31,32,33)/t19-,23?,24?/m0/s1
• InChIKey: BVIDZAGIDOQWSF-HLJPNSHOSA-N
• XLogP: 5.23
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-(2-methyl-4-pyridinyl)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]-(2-methyl-4-pyridinyl)methanone (CID 146402921) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2-methyl-4-pyridinyl)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]-(2-methyl-4-pyridinyl)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]-(2-methyl-4-pyridinyl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)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]-(2-methyl-4-pyridinyl)methanone?

The InChIKey is BVIDZAGIDOQWSF-HLJPNSHOSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-4-5-19(2)32-29-31-17-25-26(18-35(27(25)33-29)23-6-8-24(36)9-7-23)21-11-14-34(15-12-21)28(37)22-10-13-30-20(3)16-22/h10,13,16-19,21,23-24,36H,4-9,11-12,14-15H2,1-3H3,(H,31,32,33)/t19-,23?,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]-(2-methyl-4-pyridinyl)methanone?

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 504.68 g/mol, XLogP of 5.23, 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]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 146402921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).