2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H25N7O2 — CID 118032493

IUPAC2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(/C=C/c3cccnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H25N7O2/c1-20-26(29-33-17-8-18-37(29)36-20)30(39)34-21(2)28-35-25-13-6-10-23(15-14-22-9-7-16-32-19-22)27(25)31(40)38(28)24-11-4-3-5-12-24/h3-19,21H,1-2H3,(H,34,39)/b15-14+/t21-/m1/s1
InChIKeyJQEQQKNOUHCGJO-IBUXMESJSA-N
MW527.59 g/mol
LogP4.79
Rot. Bonds6

About 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032493) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118032493
Molecular FormulaC31H25N7O2
Molecular Weight527.59 g/mol
Exact Mass527.21
IUPAC Name2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(/C=C/c3cccnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H25N7O2/c1-20-26(29-33-17-8-18-37(29)36-20)30(39)34-21(2)28-35-25-13-6-10-23(15-14-22-9-7-16-32-19-22)27(25)31(40)38(28)24-11-4-3-5-12-24/h3-19,21H,1-2H3,(H,34,39)/b15-14+/t21-/m1/s1
InChIKeyJQEQQKNOUHCGJO-IBUXMESJSA-N
XLogP4.79
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032493) is 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(/C=C/c3cccnc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JQEQQKNOUHCGJO-IBUXMESJSA-N. The full InChI is InChI=1S/C31H25N7O2/c1-20-26(29-33-17-8-18-37(29)36-20)30(39)34-21(2)28-35-25-13-6-10-23(15-14-22-9-7-16-32-19-22)27(25)31(40)38(28)24-11-4-3-5-12-24/h3-19,21H,1-2H3,(H,34,39)/b15-14+/t21-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-pyridin-3-ylethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).