4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid

C26H22N8O3 — CID 130230436

IUPAC4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESCN(Cc1cnn(C)c1)c1nc(Cn2c(=O)c3ccccc3n3nc(C(=O)O)cc23)nc2ccccc12
InChIInChI=1S/C26H22N8O3/c1-31(13-16-12-27-32(2)14-16)24-17-7-3-5-9-19(17)28-22(29-24)15-33-23-11-20(26(36)37)30-34(23)21-10-6-4-8-18(21)25(33)35/h3-12,14H,13,15H2,1-2H3,(H,36,37)
InChIKeyKZZICLCCFAITNA-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.71
Rot. Bonds6

About 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid

4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid (PubChem CID 130230436) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
PubChem CID130230436
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESCN(Cc1cnn(C)c1)c1nc(Cn2c(=O)c3ccccc3n3nc(C(=O)O)cc23)nc2ccccc12
InChIInChI=1S/C26H22N8O3/c1-31(13-16-12-27-32(2)14-16)24-17-7-3-5-9-19(17)28-22(29-24)15-33-23-11-20(26(36)37)30-34(23)21-10-6-4-8-18(21)25(33)35/h3-12,14H,13,15H2,1-2H3,(H,36,37)
InChIKeyKZZICLCCFAITNA-UHFFFAOYSA-N
XLogP2.71
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The IUPAC name of 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid (CID 130230436) is 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The canonical SMILES for 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid is CN(Cc1cnn(C)c1)c1nc(Cn2c(=O)c3ccccc3n3nc(C(=O)O)cc23)nc2ccccc12.
What is the InChIKey of 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The InChIKey is KZZICLCCFAITNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-31(13-16-12-27-32(2)14-16)24-17-7-3-5-9-19(17)28-22(29-24)15-33-23-11-20(26(36)37)30-34(23)21-10-6-4-8-18(21)25(33)35/h3-12,14H,13,15H2,1-2H3,(H,36,37).
What are the key properties of 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid?
4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylic acid is sourced from PubChem (CID 130230436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).