4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H17ClN8O — CID 118571566

IUPAC4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1
InChIInChI=1S/C21H17ClN8O/c1-11(28-19-14(9-23)18(25)26-10-27-19)20-29-16-7-3-6-15(22)17(16)21(31)30(20)13-5-2-4-12(24)8-13/h2-8,10-11H,24H2,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyZXHZFZFWBWCWFH-NSHDSACASA-N
MW432.88 g/mol
LogP3.04
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118571566) has the molecular formula C21H17ClN8O and a molecular weight of 432.88 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118571566
Molecular FormulaC21H17ClN8O
Molecular Weight432.88 g/mol
Exact Mass432.12
IUPAC Name4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1
InChIInChI=1S/C21H17ClN8O/c1-11(28-19-14(9-23)18(25)26-10-27-19)20-29-16-7-3-6-15(22)17(16)21(31)30(20)13-5-2-4-12(24)8-13/h2-8,10-11H,24H2,1H3,(H3,25,26,27,28)/t11-/m0/s1
InChIKeyZXHZFZFWBWCWFH-NSHDSACASA-N
XLogP3.04
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-tert-butylurea
CID 118571382
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 102593962
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-chlorophenyl)quinazolin-4-one
CID 90232572
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
CID 118571386
4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2H-tetrazol-5-yl)urea
CID 118571746
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
4-amino-6-[[(1S)-1-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118571566) is 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(N)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ZXHZFZFWBWCWFH-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClN8O/c1-11(28-19-14(9-23)18(25)26-10-27-19)20-29-16-7-3-6-15(22)17(16)21(31)30(20)13-5-2-4-12(24)8-13/h2-8,10-11H,24H2,1H3,(H3,25,26,27,28)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 432.88 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118571566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).