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

IUPACN-[[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
SMILESCC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1)N(C)c1ncnc(N)c1C#Cc1ccc(F)cn1
InChIInChI=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)
InChIKeyFVYIUOHBSPFKEE-UHFFFAOYSA-N
MW647.14 g/mol
LogP3.93
Rot. Bonds7

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 NameN-[[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 CID90233043
Molecular FormulaC31H28ClFN8O3S
Molecular Weight647.14 g/mol
Exact Mass646.17
IUPAC NameN-[[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
SMILESCC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(CN(C)S(C)(=O)=O)c1)N(C)c1ncnc(N)c1C#Cc1ccc(F)cn1
InChIInChI=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)
InChIKeyFVYIUOHBSPFKEE-UHFFFAOYSA-N
XLogP3.93
TPSA140.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.14
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).