N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide

C31H28ClFN8O3S — CID 90233043

About N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide

N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 90233043) has the molecular formula C31H28ClFN8O3S and a molecular weight of 647.14 g/mol. Its IUPAC name is N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 90233043
• Molecular Formula: C31H28ClFN8O3S
• Molecular Weight: 647.14 g/mol
• Exact Mass: 646.17
• IUPAC Name: N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide
• SMILES: CC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1)N(C)c1ncnc(N)c1C#Cc1ccc(F)cn1
• InChI: InChI=1S/C31H28ClFN8O3S/c1-19(40(3)30-24(28(34)36-18-37-30)14-13-22-12-11-21(33)16-35-22)29-38-26-10-6-9-25(32)27(26)31(42)41(29)23-8-5-7-20(15-23)17-39(2)45(4,43)44/h5-12,15-16,18-19H,17H2,1-4H3,(H2,34,36,37)
• InChIKey: FVYIUOHBSPFKEE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 140.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.14
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide (CID 90233043) is N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide is CC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1)N(C)c1ncnc(N)c1C#Cc1ccc(F)cn1.

What is the InChIKey of N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?

The InChIKey is FVYIUOHBSPFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN8O3S/c1-19(40(3)30-24(28(34)36-18-37-30)14-13-22-12-11-21(33)16-35-22)29-38-26-10-6-9-25(32)27(26)31(42)41(29)23-8-5-7-20(15-23)17-39(2)45(4,43)44/h5-12,15-16,18-19H,17H2,1-4H3,(H2,34,36,37).

What are the key properties of N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide?

N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 647.14 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]-methylamino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90233043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).