2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one

C26H24ClN7O — CID 118515811

IUPAC2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1C#Cc1cccc(N)c1)c1nc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C26H24ClN7O/c1-2-20(25-33-21-8-4-7-19(27)22(21)26(35)34(25)17-10-11-17)32-24-18(23(29)30-14-31-24)12-9-15-5-3-6-16(28)13-15/h3-8,13-14,17,20H,2,10-11,28H2,1H3,(H3,29,30,31,32)/t20-/m0/s1
InChIKeyVGNINDUHKQYMDY-FQEVSTJZSA-N
MW485.98 g/mol
LogP4.30
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one (PubChem CID 118515811) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one
PubChem CID118515811
Molecular FormulaC26H24ClN7O
Molecular Weight485.98 g/mol
Exact Mass485.17
IUPAC Name2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1C#Cc1cccc(N)c1)c1nc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C26H24ClN7O/c1-2-20(25-33-21-8-4-7-19(27)22(21)26(35)34(25)17-10-11-17)32-24-18(23(29)30-14-31-24)12-9-15-5-3-6-16(28)13-15/h3-8,13-14,17,20H,2,10-11,28H2,1H3,(H3,29,30,31,32)/t20-/m0/s1
InChIKeyVGNINDUHKQYMDY-FQEVSTJZSA-N
XLogP4.30
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one
CID 144961141
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
4-[1-[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-4-oxoquinazolin-2-yl]propylamino]quinazoline-6-carbonitrile
CID 155191478
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
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-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675
2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232794
2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one
CID 122550111
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one
CID 90232949
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one (CID 118515811) is 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one is CC[C@H](Nc1ncnc(N)c1C#Cc1cccc(N)c1)c1nc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one?
The InChIKey is VGNINDUHKQYMDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-2-20(25-33-21-8-4-7-19(27)22(21)26(35)34(25)17-10-11-17)32-24-18(23(29)30-14-31-24)12-9-15-5-3-6-16(28)13-15/h3-8,13-14,17,20H,2,10-11,28H2,1H3,(H3,29,30,31,32)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one has a molecular weight of 485.98 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one is sourced from PubChem (CID 118515811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).