8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

C19H16Cl2FN9O — CID 118575373

IUPAC8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)n1
InChIInChI=1S/C19H16Cl2FN9O/c20-10-6-8(22)5-9-14(10)27-17(31(18(9)32)11-3-4-25-30-11)13(7-1-2-7)26-16-12(21)15(23)28-19(24)29-16/h3-7,13H,1-2H2,(H,25,30)(H5,23,24,26,28,29)/t13-/m0/s1
InChIKeyCGUWYITUQXKHQQ-ZDUSSCGKSA-N
MW476.30 g/mol
LogP3.07
Rot. Bonds5

About 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one

8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575373) has the molecular formula C19H16Cl2FN9O and a molecular weight of 476.30 g/mol. Its IUPAC name is 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575373
Molecular FormulaC19H16Cl2FN9O
Molecular Weight476.30 g/mol
Exact Mass475.08
IUPAC Name8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)n1
InChIInChI=1S/C19H16Cl2FN9O/c20-10-6-8(22)5-9-14(10)27-17(31(18(9)32)11-3-4-25-30-11)13(7-1-2-7)26-16-12(21)15(23)28-19(24)29-16/h3-7,13H,1-2H2,(H,25,30)(H5,23,24,26,28,29)/t13-/m0/s1
InChIKeyCGUWYITUQXKHQQ-ZDUSSCGKSA-N
XLogP3.07
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575373) is 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)n1.
What is the InChIKey of 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is CGUWYITUQXKHQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16Cl2FN9O/c20-10-6-8(22)5-9-14(10)27-17(31(18(9)32)11-3-4-25-30-11)13(7-1-2-7)26-16-12(21)15(23)28-19(24)29-16/h3-7,13H,1-2H2,(H,25,30)(H5,23,24,26,28,29)/t13-/m0/s1.
What are the key properties of 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 476.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).