1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone

C29H34N4O3 — CID 162135187

About 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone

1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone (PubChem CID 162135187) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone
• PubChem CID: 162135187
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone
• SMILES: COc1cc(Nc2nccc(-c3cnc4c(c3)C(C)(C)CC4)n2)c(C)c(C(=O)CC2CCOCC2)c1
• InChI: InChI=1S/C29H34N4O3/c1-18-22(27(34)13-19-7-11-36-12-8-19)15-21(35-4)16-26(18)33-28-30-10-6-24(32-28)20-14-23-25(31-17-20)5-9-29(23,2)3/h6,10,14-17,19H,5,7-9,11-13H2,1-4H3,(H,30,32,33)
• InChIKey: ZJEJUGIJYRNREL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone (CID 162135187) is 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone is COc1cc(Nc2nccc(-c3cnc4c(c3)C(C)(C)CC4)n2)c(C)c(C(=O)CC2CCOCC2)c1.

What is the InChIKey of 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone?

The InChIKey is ZJEJUGIJYRNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-18-22(27(34)13-19-7-11-36-12-8-19)15-21(35-4)16-26(18)33-28-30-10-6-24(32-28)20-14-23-25(31-17-20)5-9-29(23,2)3/h6,10,14-17,19H,5,7-9,11-13H2,1-4H3,(H,30,32,33).

What are the key properties of 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone?

1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone has a molecular weight of 486.62 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 162135187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).