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

C33H31F3N8O2 — CID 66898849

IUPAC3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N2CCN(C)CC2)nc1
InChIInChI=1S/C33H31F3N8O2/c1-19-7-8-20(30(45)41-24-6-4-5-23(15-24)33(34,35)36)13-25(19)26-14-21-16-38-31(37)42-28(21)27(29(26)46-3)22-17-39-32(40-18-22)44-11-9-43(2)10-12-44/h4-8,13-18H,9-12H2,1-3H3,(H,41,45)(H2,37,38,42)
InChIKeyFNNONAFYVGCTFY-UHFFFAOYSA-N
MW628.66 g/mol
LogP5.68
Rot. Bonds6

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

3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898849) has the molecular formula C33H31F3N8O2 and a molecular weight of 628.66 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898849
Molecular FormulaC33H31F3N8O2
Molecular Weight628.66 g/mol
Exact Mass628.25
IUPAC Name3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N2CCN(C)CC2)nc1
InChIInChI=1S/C33H31F3N8O2/c1-19-7-8-20(30(45)41-24-6-4-5-23(15-24)33(34,35)36)13-25(19)26-14-21-16-38-31(37)42-28(21)27(29(26)46-3)22-17-39-32(40-18-22)44-11-9-43(2)10-12-44/h4-8,13-18H,9-12H2,1-3H3,(H,41,45)(H2,37,38,42)
InChIKeyFNNONAFYVGCTFY-UHFFFAOYSA-N
XLogP5.68
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Kinase inhibitor, 5
CID 71463554
2-(Methylamino)pyrimidine 56
CID 23646934
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108386

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898849) is 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N2CCN(C)CC2)nc1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FNNONAFYVGCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O2/c1-19-7-8-20(30(45)41-24-6-4-5-23(15-24)33(34,35)36)13-25(19)26-14-21-16-38-31(37)42-28(21)27(29(26)46-3)22-17-39-32(40-18-22)44-11-9-43(2)10-12-44/h4-8,13-18H,9-12H2,1-3H3,(H,41,45)(H2,37,38,42).
What are the key properties of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 628.66 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).