2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one

C21H17ClF3N7O — CID 90237391

IUPAC2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCCc2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H17ClF3N7O/c22-17-18(26)30-21(27)31-19(17)28-6-2-5-15-29-14-4-1-3-13(25)16(14)20(33)32(15)12-8-10(23)7-11(24)9-12/h1,3-4,7-9H,2,5-6H2,(H5,26,27,28,30,31)
InChIKeyYWJQEHIEFGJVTM-UHFFFAOYSA-N
MW475.86 g/mol
LogP3.46
Rot. Bonds6

About 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one

2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one (PubChem CID 90237391) has the molecular formula C21H17ClF3N7O and a molecular weight of 475.86 g/mol. Its IUPAC name is 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
PubChem CID90237391
Molecular FormulaC21H17ClF3N7O
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCCc2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H17ClF3N7O/c22-17-18(26)30-21(27)31-19(17)28-6-2-5-15-29-14-4-1-3-13(25)16(14)20(33)32(15)12-8-10(23)7-11(24)9-12/h1,3-4,7-9H,2,5-6H2,(H5,26,27,28,30,31)
InChIKeyYWJQEHIEFGJVTM-UHFFFAOYSA-N
XLogP3.46
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one (CID 90237391) is 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one is Nc1nc(N)c(Cl)c(NCCCc2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one?
The InChIKey is YWJQEHIEFGJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O/c22-17-18(26)30-21(27)31-19(17)28-6-2-5-15-29-14-4-1-3-13(25)16(14)20(33)32(15)12-8-10(23)7-11(24)9-12/h1,3-4,7-9H,2,5-6H2,(H5,26,27,28,30,31).
What are the key properties of 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one?
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one has a molecular weight of 475.86 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one is sourced from PubChem (CID 90237391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).