2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide

C26H31N5O2 — CID 141117639

IUPAC2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide
SMILESCc1ccc(C(N)=O)c(C2CC2)c1-n1cnc2ccc(N3CCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C26H31N5O2/c1-16(2)29-10-12-30(13-11-29)19-7-9-22-21(14-19)26(33)31(15-28-22)24-17(3)4-8-20(25(27)32)23(24)18-5-6-18/h4,7-9,14-16,18H,5-6,10-13H2,1-3H3,(H2,27,32)
InChIKeyJJZWZCKVQBPUKG-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.20
Rot. Bonds5

About 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide

2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide (PubChem CID 141117639) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide
PubChem CID141117639
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide
SMILESCc1ccc(C(N)=O)c(C2CC2)c1-n1cnc2ccc(N3CCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C26H31N5O2/c1-16(2)29-10-12-30(13-11-29)19-7-9-22-21(14-19)26(33)31(15-28-22)24-17(3)4-8-20(25(27)32)23(24)18-5-6-18/h4,7-9,14-16,18H,5-6,10-13H2,1-3H3,(H2,27,32)
InChIKeyJJZWZCKVQBPUKG-UHFFFAOYSA-N
XLogP3.20
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide?
The IUPAC name of 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide (CID 141117639) is 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide.
What is the SMILES notation for 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide?
The canonical SMILES for 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide is Cc1ccc(C(N)=O)c(C2CC2)c1-n1cnc2ccc(N3CCN(C(C)C)CC3)cc2c1=O.
What is the InChIKey of 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide?
The InChIKey is JJZWZCKVQBPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-16(2)29-10-12-30(13-11-29)19-7-9-22-21(14-19)26(33)31(15-28-22)24-17(3)4-8-20(25(27)32)23(24)18-5-6-18/h4,7-9,14-16,18H,5-6,10-13H2,1-3H3,(H2,27,32).
What are the key properties of 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide?
2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-3-[4-oxo-6-(4-propan-2-ylpiperazin-1-yl)quinazolin-3-yl]benzamide is sourced from PubChem (CID 141117639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).