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

C30H40N6O2 — CID 146402892

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

(2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146402892) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]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,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 146402892
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H40N6O2/c1-4-20-15-27(20)33-30-31-16-25-26(17-36(28(25)34-30)23-5-7-24(37)8-6-23)21-9-11-35(12-10-21)29(38)22-13-18(2)32-19(3)14-22/h13-14,16-17,20-21,23-24,27,37H,4-12,15H2,1-3H3,(H,31,33,34)/t20-,23?,24?,27-/m0/s1
• InChIKey: RCQLJPMEVONOSW-XAOZPPJASA-N
• XLogP: 5.15
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.15
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,2S)-2-ethylcyclopropyl]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,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146402892) is (2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]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,2S)-2-ethylcyclopropyl]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,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is RCQLJPMEVONOSW-XAOZPPJASA-N. The full InChI is InChI=1S/C30H40N6O2/c1-4-20-15-27(20)33-30-31-16-25-26(17-36(28(25)34-30)23-5-7-24(37)8-6-23)21-9-11-35(12-10-21)29(38)22-13-18(2)32-19(3)14-22/h13-14,16-17,20-21,23-24,27,37H,4-12,15H2,1-3H3,(H,31,33,34)/t20-,23?,24?,27-/m0/s1.

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

(2,6-dimethyl-4-pyridinyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 516.69 g/mol, XLogP of 5.15, 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,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146402892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).