N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H28F3N5O2 — CID 158287487

IUPACN-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2ccc(NCCN3CCCC3)cc2c1=O
InChIInChI=1S/C29H28F3N5O2/c1-19-7-8-23(35-27(38)20-5-4-6-21(15-20)29(30,31)32)17-26(19)37-18-34-25-10-9-22(16-24(25)28(37)39)33-11-14-36-12-2-3-13-36/h4-10,15-18,33H,2-3,11-14H2,1H3,(H,35,38)
InChIKeyGKYMRBCQUWVKLP-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.47
Rot. Bonds7

About N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158287487) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158287487
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2ccc(NCCN3CCCC3)cc2c1=O
InChIInChI=1S/C29H28F3N5O2/c1-19-7-8-23(35-27(38)20-5-4-6-21(15-20)29(30,31)32)17-26(19)37-18-34-25-10-9-22(16-24(25)28(37)39)33-11-14-36-12-2-3-13-36/h4-10,15-18,33H,2-3,11-14H2,1H3,(H,35,38)
InChIKeyGKYMRBCQUWVKLP-UHFFFAOYSA-N
XLogP5.47
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 158287487) is N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cnc2ccc(NCCN3CCCC3)cc2c1=O.
What is the InChIKey of N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GKYMRBCQUWVKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-19-7-8-23(35-27(38)20-5-4-6-21(15-20)29(30,31)32)17-26(19)37-18-34-25-10-9-22(16-24(25)28(37)39)33-11-14-36-12-2-3-13-36/h4-10,15-18,33H,2-3,11-14H2,1H3,(H,35,38).
What are the key properties of N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-oxo-6-(2-pyrrolidin-1-ylethylamino)quinazolin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158287487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).