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

C35H33F3N6O2 — CID 66899058

IUPACN-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C35H33F3N6O2/c1-21-7-10-26(41-33(45)23-5-4-6-25(17-23)35(36,37)38)19-28(21)29-18-24-20-40-34(39)42-31(24)30(32(29)46-3)22-8-11-27(12-9-22)44-15-13-43(2)14-16-44/h4-12,17-20H,13-16H2,1-3H3,(H,41,45)(H2,39,40,42)
InChIKeyZVVVQARMYNVWLM-UHFFFAOYSA-N
MW626.68 g/mol
LogP6.89
Rot. Bonds6

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

N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66899058) has the molecular formula C35H33F3N6O2 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID66899058
Molecular FormulaC35H33F3N6O2
Molecular Weight626.68 g/mol
Exact Mass626.26
IUPAC NameN-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C35H33F3N6O2/c1-21-7-10-26(41-33(45)23-5-4-6-25(17-23)35(36,37)38)19-28(21)29-18-24-20-40-34(39)42-31(24)30(32(29)46-3)22-8-11-27(12-9-22)44-15-13-43(2)14-16-44/h4-12,17-20H,13-16H2,1-3H3,(H,41,45)(H2,39,40,42)
InChIKeyZVVVQARMYNVWLM-UHFFFAOYSA-N
XLogP6.89
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 66899058) is N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZVVVQARMYNVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O2/c1-21-7-10-26(41-33(45)23-5-4-6-25(17-23)35(36,37)38)19-28(21)29-18-24-20-40-34(39)42-31(24)30(32(29)46-3)22-8-11-27(12-9-22)44-15-13-43(2)14-16-44/h4-12,17-20H,13-16H2,1-3H3,(H,41,45)(H2,39,40,42).
What are the key properties of N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 626.68 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-7-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66899058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).