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

C23H18ClN13O2 — CID 118571746

IUPAC1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2H-tetrazol-5-yl)urea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2nn[nH]n2)c1
InChIInChI=1S/C23H18ClN13O2/c1-11(29-19-14(9-25)18(26)27-10-28-19)20-31-16-7-3-6-15(24)17(16)21(38)37(20)13-5-2-4-12(8-13)30-23(39)32-22-33-35-36-34-22/h2-8,10-11H,1H3,(H3,26,27,28,29)(H3,30,32,33,34,35,36,39)
InChIKeyCQINYEFDEKFDGA-UHFFFAOYSA-N
MW543.94 g/mol
LogP2.61
Rot. Bonds6

About 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

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 (PubChem CID 118571746) has the molecular formula C23H18ClN13O2 and a molecular weight of 543.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2H-tetrazol-5-yl)urea
PubChem CID118571746
Molecular FormulaC23H18ClN13O2
Molecular Weight543.94 g/mol
Exact Mass543.14
IUPAC Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2H-tetrazol-5-yl)urea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2nn[nH]n2)c1
InChIInChI=1S/C23H18ClN13O2/c1-11(29-19-14(9-25)18(26)27-10-28-19)20-31-16-7-3-6-15(24)17(16)21(38)37(20)13-5-2-4-12(8-13)30-23(39)32-22-33-35-36-34-22/h2-8,10-11H,1H3,(H3,26,27,28,29)(H3,30,32,33,34,35,36,39)
InChIKeyCQINYEFDEKFDGA-UHFFFAOYSA-N
XLogP2.61
TPSA218.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.94
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-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-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-[(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
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-[1-[[6-amino-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232754
2-[1-[[5-[2-(6-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232629
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
2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
CID 118571317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2nn[nH]n2)c1.
What is the InChIKey of 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?
The InChIKey is CQINYEFDEKFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN13O2/c1-11(29-19-14(9-25)18(26)27-10-28-19)20-31-16-7-3-6-15(24)17(16)21(38)37(20)13-5-2-4-12(8-13)30-23(39)32-22-33-35-36-34-22/h2-8,10-11H,1H3,(H3,26,27,28,29)(H3,30,32,33,34,35,36,39).
What are the key properties of 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?
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 has a molecular weight of 543.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).