2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one

C28H27N7O2 — CID 118058694

IUPAC2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
SMILESCc1cc2n(Cc3nc(OCC(C)C)c4cc(-c5cnn(C)c5)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H27N7O2/c1-17(2)16-37-27-22-12-19(20-13-29-33(4)14-20)9-10-23(22)30-25(31-27)15-34-26-11-18(3)32-35(26)24-8-6-5-7-21(24)28(34)36/h5-14,17H,15-16H2,1-4H3
InChIKeyQYXVSQAKEACHFP-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.38
Rot. Bonds6

About 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one

2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 118058694) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
PubChem CID118058694
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
SMILESCc1cc2n(Cc3nc(OCC(C)C)c4cc(-c5cnn(C)c5)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H27N7O2/c1-17(2)16-37-27-22-12-19(20-13-29-33(4)14-20)9-10-23(22)30-25(31-27)15-34-26-11-18(3)32-35(26)24-8-6-5-7-21(24)28(34)36/h5-14,17H,15-16H2,1-4H3
InChIKeyQYXVSQAKEACHFP-UHFFFAOYSA-N
XLogP4.38
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (CID 118058694) is 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is Cc1cc2n(Cc3nc(OCC(C)C)c4cc(-c5cnn(C)c5)ccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is QYXVSQAKEACHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-17(2)16-37-27-22-12-19(20-13-29-33(4)14-20)9-10-23(22)30-25(31-27)15-34-26-11-18(3)32-35(26)24-8-6-5-7-21(24)28(34)36/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 493.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 118058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).