N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C25H29ClN5OP — CID 175769067

About N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 175769067) has the molecular formula C25H29ClN5OP and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

• Compound Name: N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
• PubChem CID: 175769067
• Molecular Formula: C25H29ClN5OP
• Molecular Weight: 481.97 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N3CCc4cc(P(C)C)ccc43)n1)CN(C)CC2
• InChI: InChI=1S/C25H29ClN5OP/c1-30-9-7-16-13-23(32-2)21(12-18(16)15-30)28-25-27-14-20(26)24(29-25)31-10-8-17-11-19(33(3)4)5-6-22(17)31/h5-6,11-14H,7-10,15H2,1-4H3,(H,27,28,29)
• InChIKey: ZYWATXSZQONBPL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The IUPAC name of N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 175769067) is N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

What is the SMILES notation for N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The canonical SMILES for N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc(Cl)c(N3CCc4cc(P(C)C)ccc43)n1)CN(C)CC2.

What is the InChIKey of N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The InChIKey is ZYWATXSZQONBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN5OP/c1-30-9-7-16-13-23(32-2)21(12-18(16)15-30)28-25-27-14-20(26)24(29-25)31-10-8-17-11-19(33(3)4)5-6-22(17)31/h5-6,11-14H,7-10,15H2,1-4H3,(H,27,28,29).

What are the key properties of N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 481.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 175769067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).