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

C34H32F3N7O2 — CID 123689970

IUPAC3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C34H32F3N7O2/c1-20-7-8-22(32(45)41-25-6-4-5-24(18-25)34(35,36)37)15-26(20)27-16-23-19-40-33(38)42-30(23)29(31(27)46-3)21-9-10-39-28(17-21)44-13-11-43(2)12-14-44/h4-10,15-19H,11-14H2,1-3H3,(H,41,45)(H2,38,40,42)
InChIKeyOYNOPVNQCREWKU-UHFFFAOYSA-N
MW627.67 g/mol
LogP6.28
Rot. Bonds6

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

3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123689970) has the molecular formula C34H32F3N7O2 and a molecular weight of 627.67 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID123689970
Molecular FormulaC34H32F3N7O2
Molecular Weight627.67 g/mol
Exact Mass627.26
IUPAC Name3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C34H32F3N7O2/c1-20-7-8-22(32(45)41-25-6-4-5-24(18-25)34(35,36)37)15-26(20)27-16-23-19-40-33(38)42-30(23)29(31(27)46-3)21-9-10-39-28(17-21)44-13-11-43(2)12-14-44/h4-10,15-19H,11-14H2,1-3H3,(H,41,45)(H2,38,40,42)
InChIKeyOYNOPVNQCREWKU-UHFFFAOYSA-N
XLogP6.28
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bay-885
CID 134128280
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
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
3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108389
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040228
3-fluoro-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137641578
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
2-Aminoquinazoline 29
CID 5330327

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 123689970) is 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]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)-4-pyridinyl]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)-4-pyridinyl]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-c1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OYNOPVNQCREWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O2/c1-20-7-8-22(32(45)41-25-6-4-5-24(18-25)34(35,36)37)15-26(20)27-16-23-19-40-33(38)42-30(23)29(31(27)46-3)21-9-10-39-28(17-21)44-13-11-43(2)12-14-44/h4-10,15-19H,11-14H2,1-3H3,(H,41,45)(H2,38,40,42).
What are the key properties of 3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 627.67 g/mol, XLogP of 6.28, 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-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).