6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C21H16F2N6O2 — CID 137101348

IUPAC6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2F)C(=O)N4)cn1
InChIInChI=1S/C21H16F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-8H,9-10H2,1H3,(H,26,30)(H,27,28)
InChIKeyPWDBXQWLKSOPKJ-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.85
Rot. Bonds4

About 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101348) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101348
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ncc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2F)C(=O)N4)cn1
InChIInChI=1S/C21H16F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-8H,9-10H2,1H3,(H,26,30)(H,27,28)
InChIKeyPWDBXQWLKSOPKJ-UHFFFAOYSA-N
XLogP3.85
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,4-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101337
6-[(4-fluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136997173
6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101282
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101218
6-[(3,5-difluorophenyl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101301
formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137255975
6-[(3-methylphenyl)methyl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 138667596
6-[1-(4-fluorophenyl)-2-methoxyethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137090774
6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101173
6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101116
6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374394
6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101259

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101348) is 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ncc(-c2n[nH]c3cc4c(cc23)CN(Cc2ccc(F)cc2F)C(=O)N4)cn1.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is PWDBXQWLKSOPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c1-31-20-24-7-13(8-25-20)19-15-4-12-10-29(9-11-2-3-14(22)5-16(11)23)21(30)26-17(12)6-18(15)27-28-19/h2-8H,9-10H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 422.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).