3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate

C26H24ClN7O3 — CID 118574296

IUPAC3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate
SMILESCC(CCOC(=O)c1ccccc1)n1c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C26H24ClN7O3/c1-15(11-12-37-26(36)17-7-4-3-5-8-17)34-24(33-20-10-6-9-19(27)21(20)25(34)35)16(2)32-23-18(13-28)22(29)30-14-31-23/h3-10,14-16H,11-12H2,1-2H3,(H3,29,30,31,32)/t15?,16-/m0/s1
InChIKeyFVVCKWQLFUISDN-LYKKTTPLSA-N
MW517.98 g/mol
LogP4.27
Rot. Bonds8

About 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate

3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate (PubChem CID 118574296) has the molecular formula C26H24ClN7O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate.

Molecular Properties

Compound Name3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate
PubChem CID118574296
Molecular FormulaC26H24ClN7O3
Molecular Weight517.98 g/mol
Exact Mass517.16
IUPAC Name3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate
SMILESCC(CCOC(=O)c1ccccc1)n1c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C26H24ClN7O3/c1-15(11-12-37-26(36)17-7-4-3-5-8-17)34-24(33-20-10-6-9-19(27)21(20)25(34)35)16(2)32-23-18(13-28)22(29)30-14-31-23/h3-10,14-16H,11-12H2,1-2H3,(H3,29,30,31,32)/t15?,16-/m0/s1
InChIKeyFVVCKWQLFUISDN-LYKKTTPLSA-N
XLogP4.27
TPSA148.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-amino-6-[[(1S)-1-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675
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-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
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
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-[(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
tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573809
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
2-[1-[[6-amino-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232754

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate?
The IUPAC name of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate (CID 118574296) is 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate.
What is the SMILES notation for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate?
The canonical SMILES for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate is CC(CCOC(=O)c1ccccc1)n1c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate?
The InChIKey is FVVCKWQLFUISDN-LYKKTTPLSA-N. The full InChI is InChI=1S/C26H24ClN7O3/c1-15(11-12-37-26(36)17-7-4-3-5-8-17)34-24(33-20-10-6-9-19(27)21(20)25(34)35)16(2)32-23-18(13-28)22(29)30-14-31-23/h3-10,14-16H,11-12H2,1-2H3,(H3,29,30,31,32)/t15?,16-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate?
3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate has a molecular weight of 517.98 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]butyl benzoate is sourced from PubChem (CID 118574296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).