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

C17H15ClFN9O — CID 118575540

IUPAC2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-10-3-2-8(19)6-9(10)16(29)28(15)11-4-5-22-27-11/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26)/t7-/m0/s1
InChIKeyQNSQVJOJYKMYTO-ZETCQYMHSA-N
MW415.82 g/mol
LogP2.03
Rot. Bonds4

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

2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575540) has the molecular formula C17H15ClFN9O and a molecular weight of 415.82 g/mol. Its IUPAC name is 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575540
Molecular FormulaC17H15ClFN9O
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Name2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-10-3-2-8(19)6-9(10)16(29)28(15)11-4-5-22-27-11/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26)/t7-/m0/s1
InChIKeyQNSQVJOJYKMYTO-ZETCQYMHSA-N
XLogP2.03
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575540) is 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is QNSQVJOJYKMYTO-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H15ClFN9O/c1-7(23-14-12(18)13(20)25-17(21)26-14)15-24-10-3-2-8(19)6-9(10)16(29)28(15)11-4-5-22-27-11/h2-7H,1H3,(H,22,27)(H5,20,21,23,25,26)/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one?
2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 415.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).