(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

C33H40N6O2 — CID 146402895

About (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146402895) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 146402895
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C33H40N6O2/c1-21-17-26(18-22(2)35-21)32(41)38-15-13-25(14-16-38)30-20-39(27-9-11-28(40)12-10-27)31-29(30)19-34-33(37-31)36-23(3)24-7-5-4-6-8-24/h4-8,17-20,23,25,27-28,40H,9-16H2,1-3H3,(H,34,36,37)/t23-,27?,28?/m0/s1
• InChIKey: BVGJNPJMZYLNBE-GHXQVECXSA-N
• XLogP: 6.11
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146402895) is (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1.

What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The InChIKey is BVGJNPJMZYLNBE-GHXQVECXSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-21-17-26(18-22(2)35-21)32(41)38-15-13-25(14-16-38)30-20-39(27-9-11-28(40)12-10-27)31-29(30)19-34-33(37-31)36-23(3)24-7-5-4-6-8-24/h4-8,17-20,23,25,27-28,40H,9-16H2,1-3H3,(H,34,36,37)/t23-,27?,28?/m0/s1.

What are the key properties of (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 552.72 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146402895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).