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

C28H28ClN9O2 — CID 118571386

IUPAC1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H28ClN9O2/c1-16(34-25-20(14-30)24(31)32-15-33-25)26-37-22-12-6-11-21(29)23(22)27(39)38(26)19-10-5-9-18(13-19)36-28(40)35-17-7-3-2-4-8-17/h5-6,9-13,15-17H,2-4,7-8H2,1H3,(H2,35,36,40)(H3,31,32,33,34)
InChIKeyBMKVHQWEEZPNGO-UHFFFAOYSA-N
MW558.05 g/mol
LogP4.91
Rot. Bonds6

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

1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea (PubChem CID 118571386) has the molecular formula C28H28ClN9O2 and a molecular weight of 558.05 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-cyclohexylurea.

Molecular Properties

Compound Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
PubChem CID118571386
Molecular FormulaC28H28ClN9O2
Molecular Weight558.05 g/mol
Exact Mass557.21
IUPAC Name1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H28ClN9O2/c1-16(34-25-20(14-30)24(31)32-15-33-25)26-37-22-12-6-11-21(29)23(22)27(39)38(26)19-10-5-9-18(13-19)36-28(40)35-17-7-3-2-4-8-17/h5-6,9-13,15-17H,2-4,7-8H2,1H3,(H2,35,36,40)(H3,31,32,33,34)
InChIKeyBMKVHQWEEZPNGO-UHFFFAOYSA-N
XLogP4.91
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea with MolForge

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Launch Full Analysis

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
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
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
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
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
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
2-[(1S)-1-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962

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-cyclohexylurea?
The IUPAC name of 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea (CID 118571386) is 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea.
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-cyclohexylurea?
The canonical SMILES for 1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea is CC(Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2CCCCC2)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-cyclohexylurea?
The InChIKey is BMKVHQWEEZPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O2/c1-16(34-25-20(14-30)24(31)32-15-33-25)26-37-22-12-6-11-21(29)23(22)27(39)38(26)19-10-5-9-18(13-19)36-28(40)35-17-7-3-2-4-8-17/h5-6,9-13,15-17H,2-4,7-8H2,1H3,(H2,35,36,40)(H3,31,32,33,34).
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-cyclohexylurea?
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea has a molecular weight of 558.05 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-cyclohexylurea is sourced from PubChem (CID 118571386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).