3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide

C23H19Cl2FN8O2 — CID 118571473

IUPAC3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H19Cl2FN8O2/c24-12-6-7-13(26)17-14(12)22(36)34(11-3-1-2-10(8-11)19(28)35)21(31-17)16(9-4-5-9)30-20-15(25)18(27)32-23(29)33-20/h1-3,6-9,16H,4-5H2,(H2,28,35)(H5,27,29,30,32,33)/t16-/m0/s1
InChIKeyVICFKAKLHVTDJN-INIZCTEOSA-N
MW529.36 g/mol
LogP3.45
Rot. Bonds6

About 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide

3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571473) has the molecular formula C23H19Cl2FN8O2 and a molecular weight of 529.36 g/mol. Its IUPAC name is 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571473
Molecular FormulaC23H19Cl2FN8O2
Molecular Weight529.36 g/mol
Exact Mass528.10
IUPAC Name3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESNC(=O)c1cccc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H19Cl2FN8O2/c24-12-6-7-13(26)17-14(12)22(36)34(11-3-1-2-10(8-11)19(28)35)21(31-17)16(9-4-5-9)30-20-15(25)18(27)32-23(29)33-20/h1-3,6-9,16H,4-5H2,(H2,28,35)(H5,27,29,30,32,33)/t16-/m0/s1
InChIKeyVICFKAKLHVTDJN-INIZCTEOSA-N
XLogP3.45
TPSA167.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide (CID 118571473) is 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide is NC(=O)c1cccc(-n2c([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)nc3c(F)ccc(Cl)c3c2=O)c1.
What is the InChIKey of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is VICFKAKLHVTDJN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19Cl2FN8O2/c24-12-6-7-13(26)17-14(12)22(36)34(11-3-1-2-10(8-11)19(28)35)21(31-17)16(9-4-5-9)30-20-15(25)18(27)32-23(29)33-20/h1-3,6-9,16H,4-5H2,(H2,28,35)(H5,27,29,30,32,33)/t16-/m0/s1.
What are the key properties of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 529.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).