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

C32H38N6O2 — CID 146402982

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

(2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 146402982) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 146402982
• Molecular Formula: C32H38N6O2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)C2)cc(C)n1
• InChI: InChI=1S/C32H38N6O2/c1-20-15-25(16-21(2)34-20)31(40)37-14-13-24(18-37)29-19-38(26-9-11-27(39)12-10-26)30-28(29)17-33-32(36-30)35-22(3)23-7-5-4-6-8-23/h4-8,15-17,19,22,24,26-27,39H,9-14,18H2,1-3H3,(H,33,35,36)/t22-,24?,26?,27?/m0/s1
• InChIKey: BGSWWJPEXPOCRJ-DPGDKTQRSA-N
• XLogP: 5.72
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone (CID 146402982) is (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)C2)cc(C)n1.

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

The InChIKey is BGSWWJPEXPOCRJ-DPGDKTQRSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-20-15-25(16-21(2)34-20)31(40)37-14-13-24(18-37)29-19-38(26-9-11-27(39)12-10-26)30-28(29)17-33-32(36-30)35-22(3)23-7-5-4-6-8-23/h4-8,15-17,19,22,24,26-27,39H,9-14,18H2,1-3H3,(H,33,35,36)/t22-,24?,26?,27?/m0/s1.

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

(2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 538.70 g/mol, XLogP of 5.72, 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)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 146402982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).