1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one

C30H35N7O — CID 146239613

About 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one

1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one (PubChem CID 146239613) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one.

Molecular Properties

• Compound Name: 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
• PubChem CID: 146239613
• Molecular Formula: C30H35N7O
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.29
• IUPAC Name: 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
• SMILES: CCn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(CC(=O)CC(C)(C)C)C4)n2)c(-c2cccnc2)n1
• InChI: InChI=1S/C30H35N7O/c1-5-37-20-26(28(35-37)22-7-6-12-31-17-22)27-10-13-32-29(34-27)33-24-9-8-23-18-36(14-11-21(23)15-24)19-25(38)16-30(2,3)4/h6-10,12-13,15,17,20H,5,11,14,16,18-19H2,1-4H3,(H,32,33,34)
• InChIKey: GAXBHLPILFKIHM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one?

The IUPAC name of 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one (CID 146239613) is 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one.

What is the SMILES notation for 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one?

The canonical SMILES for 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one is CCn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(CC(=O)CC(C)(C)C)C4)n2)c(-c2cccnc2)n1.

What is the InChIKey of 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one?

The InChIKey is GAXBHLPILFKIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O/c1-5-37-20-26(28(35-37)22-7-6-12-31-17-22)27-10-13-32-29(34-27)33-24-9-8-23-18-36(14-11-21(23)15-24)19-25(38)16-30(2,3)4/h6-10,12-13,15,17,20H,5,11,14,16,18-19H2,1-4H3,(H,32,33,34).

What are the key properties of 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one?

1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one has a molecular weight of 509.66 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 146239613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).