2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H18ClN7O2 — CID 118002682

IUPAC2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-13(27-22(32)18-19(25)29-30-11-5-10-26-21(18)30)20-28-17-9-8-14(24)12-16(17)23(33)31(20)15-6-3-2-4-7-15/h2-13H,1H3,(H2,25,29)(H,27,32)/t13-/m0/s1
InChIKeyCAYSNQLUPCWIIT-ZDUSSCGKSA-N
MW459.90 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002682) has the molecular formula C23H18ClN7O2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002682
Molecular FormulaC23H18ClN7O2
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Name2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H18ClN7O2/c1-13(27-22(32)18-19(25)29-30-11-5-10-26-21(18)30)20-28-17-9-8-14(24)12-16(17)23(33)31(20)15-6-3-2-4-7-15/h2-13H,1H3,(H2,25,29)(H,27,32)/t13-/m0/s1
InChIKeyCAYSNQLUPCWIIT-ZDUSSCGKSA-N
XLogP3.15
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002682) is 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CAYSNQLUPCWIIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18ClN7O2/c1-13(27-22(32)18-19(25)29-30-11-5-10-26-21(18)30)20-28-17-9-8-14(24)12-16(17)23(33)31(20)15-6-3-2-4-7-15/h2-13H,1H3,(H2,25,29)(H,27,32)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 459.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).