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

C17H16ClN9O — CID 118575694

IUPAC5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H16ClN9O/c1-8(22-12-7-11(19)24-17(20)25-12)15-23-10-4-2-3-9(18)14(10)16(28)27(15)13-5-6-21-26-13/h2-8H,1H3,(H,21,26)(H5,19,20,22,24,25)/t8-/m0/s1
InChIKeyGGVRHHQKUVZGLQ-QMMMGPOBSA-N
MW397.83 g/mol
LogP1.89
Rot. Bonds4

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

5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575694) has the molecular formula C17H16ClN9O and a molecular weight of 397.83 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575694
Molecular FormulaC17H16ClN9O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESC[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C17H16ClN9O/c1-8(22-12-7-11(19)24-17(20)25-12)15-23-10-4-2-3-9(18)14(10)16(28)27(15)13-5-6-21-26-13/h2-8H,1H3,(H,21,26)(H5,19,20,22,24,25)/t8-/m0/s1
InChIKeyGGVRHHQKUVZGLQ-QMMMGPOBSA-N
XLogP1.89
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one (CID 118575694) is 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one is C[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is GGVRHHQKUVZGLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H16ClN9O/c1-8(22-12-7-11(19)24-17(20)25-12)15-23-10-4-2-3-9(18)14(10)16(28)27(15)13-5-6-21-26-13/h2-8H,1H3,(H,21,26)(H5,19,20,22,24,25)/t8-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 397.83 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).