1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide

C24H17F2N7O2 — CID 67477873

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2ncnc(-c3cn[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H17F2N7O2/c25-19-3-1-15(6-20(19)26)11-33-13-27-10-18(24(33)35)23(34)28-7-14-2-4-21-17(5-14)22(30-12-29-21)16-8-31-32-9-16/h1-6,8-10,12-13H,7,11H2,(H,28,34)(H,31,32)
InChIKeyKINUUOZKJZZWCP-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.83
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 67477873) has the molecular formula C24H17F2N7O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
PubChem CID67477873
Molecular FormulaC24H17F2N7O2
Molecular Weight473.44 g/mol
Exact Mass473.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc2ncnc(-c3cn[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H17F2N7O2/c25-19-3-1-15(6-20(19)26)11-33-13-27-10-18(24(33)35)23(34)28-7-14-2-4-21-17(5-14)22(30-12-29-21)16-8-31-32-9-16/h1-6,8-10,12-13H,7,11H2,(H,28,34)(H,31,32)
InChIKeyKINUUOZKJZZWCP-UHFFFAOYSA-N
XLogP2.83
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide (CID 67477873) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc2ncnc(-c3cn[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KINUUOZKJZZWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O2/c25-19-3-1-15(6-20(19)26)11-33-13-27-10-18(24(33)35)23(34)28-7-14-2-4-21-17(5-14)22(30-12-29-21)16-8-31-32-9-16/h1-6,8-10,12-13H,7,11H2,(H,28,34)(H,31,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67477873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).