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

C26H26N6O — CID 137101373

IUPAC3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CCc3ccccc3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H26N6O/c1-17-11-19(7-9-27-17)25-22-12-20-14-32(26(33)28-23(20)13-24(22)29-30-25)21-15-31(16-21)10-8-18-5-3-2-4-6-18/h2-7,9,11-13,21H,8,10,14-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyRNMRNGUDFQWDOJ-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.21
Rot. Bonds5

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

3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101373) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101373
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CCc3ccccc3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H26N6O/c1-17-11-19(7-9-27-17)25-22-12-20-14-32(26(33)28-23(20)13-24(22)29-30-25)21-15-31(16-21)10-8-18-5-3-2-4-6-18/h2-7,9,11-13,21H,8,10,14-16H2,1H3,(H,28,33)(H,29,30)
InChIKeyRNMRNGUDFQWDOJ-UHFFFAOYSA-N
XLogP4.21
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101373) is 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CN(CCc3ccccc3)C2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is RNMRNGUDFQWDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-17-11-19(7-9-27-17)25-22-12-20-14-32(26(33)28-23(20)13-24(22)29-30-25)21-15-31(16-21)10-8-18-5-3-2-4-6-18/h2-7,9,11-13,21H,8,10,14-16H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 438.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).