5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide

C32H27F3N8O2S — CID 123940815

IUPAC5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2cccc(F)c2F)c1)C1=Nc2cccc(F)c2CN1c1ccccc1
InChIInChI=1S/C32H27F3N8O2S/c1-2-26(31-40-27-12-6-10-24(33)23(27)18-43(31)20-8-4-3-5-9-20)39-30-22(17-38-32(36)41-30)19-14-21(16-37-15-19)46(44,45)42-28-13-7-11-25(34)29(28)35/h3-17,26,42H,2,18H2,1H3,(H3,36,38,39,41)
InChIKeyGFVMXVZZQXSQBX-UHFFFAOYSA-N
MW644.68 g/mol
LogP6.28
Rot. Bonds9

About 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide

5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide (PubChem CID 123940815) has the molecular formula C32H27F3N8O2S and a molecular weight of 644.68 g/mol. Its IUPAC name is 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide
PubChem CID123940815
Molecular FormulaC32H27F3N8O2S
Molecular Weight644.68 g/mol
Exact Mass644.19
IUPAC Name5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2cccc(F)c2F)c1)C1=Nc2cccc(F)c2CN1c1ccccc1
InChIInChI=1S/C32H27F3N8O2S/c1-2-26(31-40-27-12-6-10-24(33)23(27)18-43(31)20-8-4-3-5-9-20)39-30-22(17-38-32(36)41-30)19-14-21(16-37-15-19)46(44,45)42-28-13-7-11-25(34)29(28)35/h3-17,26,42H,2,18H2,1H3,(H3,36,38,39,41)
InChIKeyGFVMXVZZQXSQBX-UHFFFAOYSA-N
XLogP6.28
TPSA138.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide (CID 123940815) is 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide is CCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2cccc(F)c2F)c1)C1=Nc2cccc(F)c2CN1c1ccccc1.
What is the InChIKey of 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide?
The InChIKey is GFVMXVZZQXSQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8O2S/c1-2-26(31-40-27-12-6-10-24(33)23(27)18-43(31)20-8-4-3-5-9-20)39-30-22(17-38-32(36)41-30)19-14-21(16-37-15-19)46(44,45)42-28-13-7-11-25(34)29(28)35/h3-17,26,42H,2,18H2,1H3,(H3,36,38,39,41).
What are the key properties of 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide?
5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide has a molecular weight of 644.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 123940815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).