2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one

C23H19ClN6O — CID 144961141

IUPAC2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C23H19ClN6O/c1-2-17(22-29-18-10-6-9-16(24)19(18)23(31)30-22)28-21-15(20(25)26-13-27-21)12-11-14-7-4-3-5-8-14/h3-10,13,17H,2H2,1H3,(H,29,30,31)(H3,25,26,27,28)/t17-/m0/s1
InChIKeyDQWBALYNTJLOLT-KRWDZBQOSA-N
MW430.90 g/mol
LogP3.91
Rot. Bonds4

About 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one

2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one (PubChem CID 144961141) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one
PubChem CID144961141
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one
SMILESCC[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C23H19ClN6O/c1-2-17(22-29-18-10-6-9-16(24)19(18)23(31)30-22)28-21-15(20(25)26-13-27-21)12-11-14-7-4-3-5-8-14/h3-10,13,17H,2H2,1H3,(H,29,30,31)(H3,25,26,27,28)/t17-/m0/s1
InChIKeyDQWBALYNTJLOLT-KRWDZBQOSA-N
XLogP3.91
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one
CID 136608162
2-[(1S)-1-[[6-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118515811
2-[2-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90236305
2-[1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]ethyl]-5-ethynyl-3-phenylquinazolin-4-one
CID 90253701
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418
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-[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-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137083401
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-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232962
2-[1-[[6-amino-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-[(3E,5Z)-hepta-3,5-dien-3-yl]quinazolin-4-one
CID 144656288

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one (CID 144961141) is 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one is CC[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one?
The InChIKey is DQWBALYNTJLOLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-2-17(22-29-18-10-6-9-16(24)19(18)23(31)30-22)28-21-15(20(25)26-13-27-21)12-11-14-7-4-3-5-8-14/h3-10,13,17H,2H2,1H3,(H,29,30,31)(H3,25,26,27,28)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one has a molecular weight of 430.90 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(2-phenylethynyl)pyrimidin-4-yl]amino]propyl]-5-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 144961141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).