[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate

C23H20N6O4 — CID 137255976

IUPAC[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate
SMILESCOc1ncc(-c2nn(OC=O)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)N4)cn1
InChIInChI=1S/C23H20N6O4/c1-14(15-6-4-3-5-7-15)28-12-16-8-18-20(9-19(16)26-23(28)31)29(33-13-30)27-21(18)17-10-24-22(32-2)25-11-17/h3-11,13-14H,12H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeyQCXCOJNLMRBOFO-CQSZACIVSA-N
MW444.45 g/mol
LogP3.20
Rot. Bonds6

About [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate

[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate (PubChem CID 137255976) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate.

Molecular Properties

Compound Name[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate
PubChem CID137255976
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate
SMILESCOc1ncc(-c2nn(OC=O)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)N4)cn1
InChIInChI=1S/C23H20N6O4/c1-14(15-6-4-3-5-7-15)28-12-16-8-18-20(9-19(16)26-23(28)31)29(33-13-30)27-21(18)17-10-24-22(32-2)25-11-17/h3-11,13-14H,12H2,1-2H3,(H,26,31)/t14-/m1/s1
InChIKeyQCXCOJNLMRBOFO-CQSZACIVSA-N
XLogP3.20
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;3-(2-methoxypyrimidin-5-yl)-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137255975
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101218
3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984215
3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984246
6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984209
3-(ethylamino)-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984195
3-morpholin-4-yl-6-(1-phenylethyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136984248
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101202
6-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101348
5-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 126472296
2-phenyl-6-(1-phenylethyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one
CID 569719
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate?
The IUPAC name of [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate (CID 137255976) is [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate.
What is the SMILES notation for [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate?
The canonical SMILES for [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate is COc1ncc(-c2nn(OC=O)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)N4)cn1.
What is the InChIKey of [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate?
The InChIKey is QCXCOJNLMRBOFO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-14(15-6-4-3-5-7-15)28-12-16-8-18-20(9-19(16)26-23(28)31)29(33-13-30)27-21(18)17-10-24-22(32-2)25-11-17/h3-11,13-14H,12H2,1-2H3,(H,26,31)/t14-/m1/s1.
What are the key properties of [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate?
[3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate has a molecular weight of 444.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxypyrimidin-5-yl)-7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydropyrazolo[4,5-g]quinazolin-1-yl] formate is sourced from PubChem (CID 137255976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).