1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C33H38ClFN8O2 — CID 170704233

About 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704233) has the molecular formula C33H38ClFN8O2 and a molecular weight of 633.17 g/mol. Its IUPAC name is 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704233
• Molecular Formula: C33H38ClFN8O2
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.28
• IUPAC Name: 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC3(CCC)CCCN3C)nc3c(F)c(-c4nc(N)cc5cccc(Cl)c45)ncc23)C1
• InChI: InChI=1S/C33H38ClFN8O2/c1-5-12-33(13-8-14-41(33)3)19-45-32-39-28-22(31(40-32)42(4)21-11-15-43(18-21)25(44)6-2)17-37-30(27(28)35)29-26-20(16-24(36)38-29)9-7-10-23(26)34/h6-7,9-10,16-17,21H,2,5,8,11-15,18-19H2,1,3-4H3,(H2,36,38)
• InChIKey: WHWPEFUWOIENJK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704233) is 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC3(CCC)CCCN3C)nc3c(F)c(-c4nc(N)cc5cccc(Cl)c45)ncc23)C1.

What is the InChIKey of 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WHWPEFUWOIENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN8O2/c1-5-12-33(13-8-14-41(33)3)19-45-32-39-28-22(31(40-32)42(4)21-11-15-43(18-21)25(44)6-2)17-37-30(27(28)35)29-26-20(16-24(36)38-29)9-7-10-23(26)34/h6-7,9-10,16-17,21H,2,5,8,11-15,18-19H2,1,3-4H3,(H2,36,38).

What are the key properties of 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 633.17 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(3-amino-8-chloroisoquinolin-1-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).