4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide

C27H27FN6O — CID 44818678

IUPAC4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1
InChIInChI=1S/C27H27FN6O/c1-18-2-11-23-24(16-18)32-27(34-14-12-29-13-15-34)33-25(23)30-17-19-3-9-22(10-4-19)31-26(35)20-5-7-21(28)8-6-20/h2-11,16,29H,12-15,17H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyXDTNFQZQMHHVRT-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.35
Rot. Bonds6

About 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide (PubChem CID 44818678) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
PubChem CID44818678
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1
InChIInChI=1S/C27H27FN6O/c1-18-2-11-23-24(16-18)32-27(34-14-12-29-13-15-34)33-25(23)30-17-19-3-9-22(10-4-19)31-26(35)20-5-7-21(28)8-6-20/h2-11,16,29H,12-15,17H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyXDTNFQZQMHHVRT-UHFFFAOYSA-N
XLogP4.35
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide (CID 44818678) is 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1.
What is the InChIKey of 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The InChIKey is XDTNFQZQMHHVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-18-2-11-23-24(16-18)32-27(34-14-12-29-13-15-34)33-25(23)30-17-19-3-9-22(10-4-19)31-26(35)20-5-7-21(28)8-6-20/h2-11,16,29H,12-15,17H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide has a molecular weight of 470.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[(7-methyl-2-piperazin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 44818678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).