2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

C27H26FN5O2 — CID 70690019

IUPAC2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34)
InChIKeyABNSJBVKFVKZEX-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.84
Rot. Bonds4

About 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide

2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (PubChem CID 70690019) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
PubChem CID70690019
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34)
InChIKeyABNSJBVKFVKZEX-UHFFFAOYSA-N
XLogP3.84
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide (CID 70690019) is 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
The InChIKey is ABNSJBVKFVKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34).
What are the key properties of 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide?
2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide has a molecular weight of 471.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide is sourced from PubChem (CID 70690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).