1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea

C28H21Cl2N9O2 — CID 102593962

IUPAC1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C28H21Cl2N9O2/c1-15(35-25-18(13-31)24(32)33-14-34-25)26-37-22-11-5-9-20(30)23(22)27(40)39(26)17-7-4-6-16(12-17)36-28(41)38-21-10-3-2-8-19(21)29/h2-12,14-15H,1H3,(H2,36,38,41)(H3,32,33,34,35)/t15-/m0/s1
InChIKeyBJCOKPOZAPUVDK-HNNXBMFYSA-N
MW586.44 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea

1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea (PubChem CID 102593962) has the molecular formula C28H21Cl2N9O2 and a molecular weight of 586.44 g/mol. Its IUPAC name is 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
PubChem CID102593962
Molecular FormulaC28H21Cl2N9O2
Molecular Weight586.44 g/mol
Exact Mass585.12
IUPAC Name1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C28H21Cl2N9O2/c1-15(35-25-18(13-31)24(32)33-14-34-25)26-37-22-11-5-9-20(30)23(22)27(40)39(26)17-7-4-6-16(12-17)36-28(41)38-21-10-3-2-8-19(21)29/h2-12,14-15H,1H3,(H2,36,38,41)(H3,32,33,34,35)/t15-/m0/s1
InChIKeyBJCOKPOZAPUVDK-HNNXBMFYSA-N
XLogP5.75
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594
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
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-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
1-[3-[2-[(1S)-1-[(6-amino-5-methylpyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 139566408
1-[3-[5-chloro-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 118571859
2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962
2-[1-[[5-[2-(6-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232629
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-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 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) is 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The InChIKey is BJCOKPOZAPUVDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21Cl2N9O2/c1-15(35-25-18(13-31)24(32)33-14-34-25)26-37-22-11-5-9-20(30)23(22)27(40)39(26)17-7-4-6-16(12-17)36-28(41)38-21-10-3-2-8-19(21)29/h2-12,14-15H,1H3,(H2,36,38,41)(H3,32,33,34,35)/t15-/m0/s1.
What are the key properties of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea has a molecular weight of 586.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 102593962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).