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

C34H40N6O2 — CID 146403024

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

[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 146403024) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• PubChem CID: 146403024
• Molecular Formula: C34H40N6O2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.32
• IUPAC Name: [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C34H40N6O2/c1-21-17-25(18-22(2)36-21)33(42)39-15-13-24(14-16-39)30-20-40(26-8-10-27(41)11-9-26)32-29(30)19-35-34(38-32)37-31-12-7-23-5-3-4-6-28(23)31/h3-6,17-20,24,26-27,31,41H,7-16H2,1-2H3,(H,35,37,38)/t26?,27?,31-/m0/s1
• InChIKey: GAZFCMBOTHVCNP-OXVIYWBMSA-N
• XLogP: 6.04
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 146403024) is [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

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

The canonical SMILES for [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1.

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

The InChIKey is GAZFCMBOTHVCNP-OXVIYWBMSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-21-17-25(18-22(2)36-21)33(42)39-15-13-24(14-16-39)30-20-40(26-8-10-27(41)11-9-26)32-29(30)19-35-34(38-32)37-31-12-7-23-5-3-4-6-28(23)31/h3-6,17-20,24,26-27,31,41H,7-16H2,1-2H3,(H,35,37,38)/t26?,27?,31-/m0/s1.

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

[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 564.73 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 146403024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).