2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide

C23H18F2N8O2 — CID 159033089

IUPAC2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide
SMILESCC(Cc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H18F2N8O2/c1-10(5-17-15(9-26)19(27)32-23(29)31-17)21-30-16-4-2-3-14(20(28)34)18(16)22(35)33(21)13-7-11(24)6-12(25)8-13/h2-4,6-8,10H,5H2,1H3,(H2,28,34)(H4,27,29,31,32)
InChIKeyJVCWZGRIGZDPLI-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide

2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide (PubChem CID 159033089) has the molecular formula C23H18F2N8O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide.

Molecular Properties

Compound Name2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide
PubChem CID159033089
Molecular FormulaC23H18F2N8O2
Molecular Weight476.45 g/mol
Exact Mass476.15
IUPAC Name2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide
SMILESCC(Cc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H18F2N8O2/c1-10(5-17-15(9-26)19(27)32-23(29)31-17)21-30-16-4-2-3-14(20(28)34)18(16)22(35)33(21)13-7-11(24)6-12(25)8-13/h2-4,6-8,10H,5H2,1H3,(H2,28,34)(H4,27,29,31,32)
InChIKeyJVCWZGRIGZDPLI-UHFFFAOYSA-N
XLogP1.94
TPSA179.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide?
The IUPAC name of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide (CID 159033089) is 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide.
What is the SMILES notation for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide?
The canonical SMILES for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide is CC(Cc1nc(N)nc(N)c1C#N)c1nc2cccc(C(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide?
The InChIKey is JVCWZGRIGZDPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O2/c1-10(5-17-15(9-26)19(27)32-23(29)31-17)21-30-16-4-2-3-14(20(28)34)18(16)22(35)33(21)13-7-11(24)6-12(25)8-13/h2-4,6-8,10H,5H2,1H3,(H2,28,34)(H4,27,29,31,32).
What are the key properties of 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide?
2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diamino-5-cyanopyrimidin-4-yl)propan-2-yl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carboxamide is sourced from PubChem (CID 159033089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).