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

C33H39FN6O2 — CID 146403010

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

(2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146403010) has the molecular formula C33H39FN6O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 146403010
• Molecular Formula: C33H39FN6O2
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.31
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)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)c5ccc(F)cc5)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C33H39FN6O2/c1-20-16-25(17-21(2)36-20)32(42)39-14-12-24(13-15-39)30-19-40(27-8-10-28(41)11-9-27)31-29(30)18-35-33(38-31)37-22(3)23-4-6-26(34)7-5-23/h4-7,16-19,22,24,27-28,41H,8-15H2,1-3H3,(H,35,37,38)/t22-,27?,28?/m0/s1
• InChIKey: HJRZMYBXJLMXHF-ZJOVHXHXSA-N
• XLogP: 6.25
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	6.25
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-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146403010) is (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)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)c5ccc(F)cc5)ncc34)CC2)cc(C)n1.

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

The InChIKey is HJRZMYBXJLMXHF-ZJOVHXHXSA-N. The full InChI is InChI=1S/C33H39FN6O2/c1-20-16-25(17-21(2)36-20)32(42)39-14-12-24(13-15-39)30-19-40(27-8-10-28(41)11-9-27)31-29(30)18-35-33(38-31)37-22(3)23-4-6-26(34)7-5-23/h4-7,16-19,22,24,27-28,41H,8-15H2,1-3H3,(H,35,37,38)/t22-,27?,28?/m0/s1.

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

(2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 570.71 g/mol, XLogP of 6.25, 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-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146403010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).