N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide

C35H36F3N7O2 — CID 66922063

IUPACN-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCOc1c(-c2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2C)cc2cnc(N)nc2c1-c1cccnc1
InChIInChI=1S/C35H36F3N7O2/c1-21-9-11-25(42-33(46)28-17-24(35(36,37)38)10-12-29(28)45(4)15-7-14-44(2)3)18-26(21)27-16-23-20-41-34(39)43-31(23)30(32(27)47-5)22-8-6-13-40-19-22/h6,8-13,16-20H,7,14-15H2,1-5H3,(H,42,46)(H2,39,41,43)
InChIKeyHJZYXEQAYQIBSF-UHFFFAOYSA-N
MW643.71 g/mol
LogP6.92
Rot. Bonds10

About N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide

N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (PubChem CID 66922063) has the molecular formula C35H36F3N7O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
PubChem CID66922063
Molecular FormulaC35H36F3N7O2
Molecular Weight643.71 g/mol
Exact Mass643.29
IUPAC NameN-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCOc1c(-c2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2C)cc2cnc(N)nc2c1-c1cccnc1
InChIInChI=1S/C35H36F3N7O2/c1-21-9-11-25(42-33(46)28-17-24(35(36,37)38)10-12-29(28)45(4)15-7-14-44(2)3)18-26(21)27-16-23-20-41-34(39)43-31(23)30(32(27)47-5)22-8-6-13-40-19-22/h6,8-13,16-20H,7,14-15H2,1-5H3,(H,42,46)(H2,39,41,43)
InChIKeyHJZYXEQAYQIBSF-UHFFFAOYSA-N
XLogP6.92
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (CID 66922063) is N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is COc1c(-c2cc(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2C)cc2cnc(N)nc2c1-c1cccnc1.
What is the InChIKey of N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is HJZYXEQAYQIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2/c1-21-9-11-25(42-33(46)28-17-24(35(36,37)38)10-12-29(28)45(4)15-7-14-44(2)3)18-26(21)27-16-23-20-41-34(39)43-31(23)30(32(27)47-5)22-8-6-13-40-19-22/h6,8-13,16-20H,7,14-15H2,1-5H3,(H,42,46)(H2,39,41,43).
What are the key properties of N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 643.71 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66922063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).