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

C34H35F3N8O2 — CID 66898916

IUPACN-[3-(2-amino-7-methoxy-8-pyrimidin-5-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-c1cncnc1
InChIInChI=1S/C34H35F3N8O2/c1-20-7-9-24(42-32(46)27-14-23(34(35,36)37)8-10-28(27)45(4)12-6-11-44(2)3)15-25(20)26-13-21-18-41-33(38)43-30(21)29(31(26)47-5)22-16-39-19-40-17-22/h7-10,13-19H,6,11-12H2,1-5H3,(H,42,46)(H2,38,41,43)
InChIKeyHTKVOIGMIQXVIN-UHFFFAOYSA-N
MW644.70 g/mol
LogP6.31
Rot. Bonds10

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

N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (PubChem CID 66898916) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
PubChem CID66898916
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC NameN-[3-(2-amino-7-methoxy-8-pyrimidin-5-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-c1cncnc1
InChIInChI=1S/C34H35F3N8O2/c1-20-7-9-24(42-32(46)27-14-23(34(35,36)37)8-10-28(27)45(4)12-6-11-44(2)3)15-25(20)26-13-21-18-41-33(38)43-30(21)29(31(26)47-5)22-16-39-19-40-17-22/h7-10,13-19H,6,11-12H2,1-5H3,(H,42,46)(H2,38,41,43)
InChIKeyHTKVOIGMIQXVIN-UHFFFAOYSA-N
XLogP6.31
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (CID 66898916) is N-[3-(2-amino-7-methoxy-8-pyrimidin-5-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-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-7-methoxy-8-pyrimidin-5-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-c1cncnc1.
What is the InChIKey of N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is HTKVOIGMIQXVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-20-7-9-24(42-32(46)27-14-23(34(35,36)37)8-10-28(27)45(4)12-6-11-44(2)3)15-25(20)26-13-21-18-41-33(38)43-30(21)29(31(26)47-5)22-16-39-19-40-17-22/h7-10,13-19H,6,11-12H2,1-5H3,(H,42,46)(H2,38,41,43).
What are the key properties of N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 644.70 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-7-methoxy-8-pyrimidin-5-ylquinazolin-6-yl)-4-methylphenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66898916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).