3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide

C28H26N6O — CID 162669821

IUPAC3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1
InChIInChI=1S/C28H26N6O/c1-18(2)19-7-10-23(11-8-19)33-28(35)21-5-4-6-24(13-21)32-27-25-12-9-20(14-26(25)29-17-30-27)22-15-31-34(3)16-22/h4-18H,1-3H3,(H,33,35)(H,29,30,32)
InChIKeyDTZIBBKDJUBFMP-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.15
Rot. Bonds6

About 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide

3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 162669821) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide
PubChem CID162669821
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1
InChIInChI=1S/C28H26N6O/c1-18(2)19-7-10-23(11-8-19)33-28(35)21-5-4-6-24(13-21)32-27-25-12-9-20(14-26(25)29-17-30-27)22-15-31-34(3)16-22/h4-18H,1-3H3,(H,33,35)(H,29,30,32)
InChIKeyDTZIBBKDJUBFMP-UHFFFAOYSA-N
XLogP6.15
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide (CID 162669821) is 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1.
What is the InChIKey of 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is DTZIBBKDJUBFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-18(2)19-7-10-23(11-8-19)33-28(35)21-5-4-6-24(13-21)32-27-25-12-9-20(14-26(25)29-17-30-27)22-15-31-34(3)16-22/h4-18H,1-3H3,(H,33,35)(H,29,30,32).
What are the key properties of 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide?
3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 462.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 162669821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).