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

C23H16ClF2N7O2 — CID 118002720

IUPAC2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H16ClF2N7O2/c1-11(29-22(34)18-19(27)31-32-9-3-8-28-21(18)32)20-30-16-5-2-4-13(24)17(16)23(35)33(20)12-6-7-14(25)15(26)10-12/h2-11H,1H3,(H2,27,31)(H,29,34)/t11-/m0/s1
InChIKeyNJURNPJCAKOZRH-NSHDSACASA-N
MW495.88 g/mol
LogP3.43
Rot. Bonds4

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

2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002720) has the molecular formula C23H16ClF2N7O2 and a molecular weight of 495.88 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002720
Molecular FormulaC23H16ClF2N7O2
Molecular Weight495.88 g/mol
Exact Mass495.10
IUPAC Name2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H16ClF2N7O2/c1-11(29-22(34)18-19(27)31-32-9-3-8-28-21(18)32)20-30-16-5-2-4-13(24)17(16)23(35)33(20)12-6-7-14(25)15(26)10-12/h2-11H,1H3,(H2,27,31)(H,29,34)/t11-/m0/s1
InChIKeyNJURNPJCAKOZRH-NSHDSACASA-N
XLogP3.43
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 53.43
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-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002720) is 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NJURNPJCAKOZRH-NSHDSACASA-N. The full InChI is InChI=1S/C23H16ClF2N7O2/c1-11(29-22(34)18-19(27)31-32-9-3-8-28-21(18)32)20-30-16-5-2-4-13(24)17(16)23(35)33(20)12-6-7-14(25)15(26)10-12/h2-11H,1H3,(H2,27,31)(H,29,34)/t11-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.88 g/mol, XLogP of 3.43, 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-[5-chloro-3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).