3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C32H28F3N7O2 — CID 66898463

IUPAC3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnc(N2CCCC2)nc1
InChIInChI=1S/C32H28F3N7O2/c1-18-8-9-19(29(43)40-23-7-5-6-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-10-3-4-11-42/h5-9,12-17H,3-4,10-11H2,1-2H3,(H,40,43)(H2,36,37,41)
InChIKeyVTDPZRKYUABTIX-UHFFFAOYSA-N
MW599.62 g/mol
LogP6.52
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898463) has the molecular formula C32H28F3N7O2 and a molecular weight of 599.62 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898463
Molecular FormulaC32H28F3N7O2
Molecular Weight599.62 g/mol
Exact Mass599.23
IUPAC Name3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnc(N2CCCC2)nc1
InChIInChI=1S/C32H28F3N7O2/c1-18-8-9-19(29(43)40-23-7-5-6-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-10-3-4-11-42/h5-9,12-17H,3-4,10-11H2,1-2H3,(H,40,43)(H2,36,37,41)
InChIKeyVTDPZRKYUABTIX-UHFFFAOYSA-N
XLogP6.52
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898463) is 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnc(N2CCCC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VTDPZRKYUABTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2/c1-18-8-9-19(29(43)40-23-7-5-6-22(14-23)32(33,34)35)12-24(18)25-13-20-15-37-30(36)41-27(20)26(28(25)44-2)21-16-38-31(39-17-21)42-10-3-4-11-42/h5-9,12-17H,3-4,10-11H2,1-2H3,(H,40,43)(H2,36,37,41).
What are the key properties of 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 599.62 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(2-pyrrolidin-1-ylpyrimidin-5-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).