3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C31H29ClF3N5O4 — CID 138724571

IUPAC3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C31H29ClF3N5O4/c1-17-6-7-19(29(41)37-20-13-22(31(33,34)35)28(23(32)14-20)44-11-10-40(2)3)12-18(17)8-9-24-21-15-26(42-4)27(43-5)16-25(21)39-30(36)38-24/h6-7,12-16H,10-11H2,1-5H3,(H,37,41)(H2,36,38,39)
InChIKeyPTTKHYRQIMKXLR-UHFFFAOYSA-N
MW628.05 g/mol
LogP5.80
Rot. Bonds8

About 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 138724571) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID138724571
Molecular FormulaC31H29ClF3N5O4
Molecular Weight628.05 g/mol
Exact Mass627.19
IUPAC Name3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C31H29ClF3N5O4/c1-17-6-7-19(29(41)37-20-13-22(31(33,34)35)28(23(32)14-20)44-11-10-40(2)3)12-18(17)8-9-24-21-15-26(42-4)27(43-5)16-25(21)39-30(36)38-24/h6-7,12-16H,10-11H2,1-5H3,(H,37,41)(H2,36,38,39)
InChIKeyPTTKHYRQIMKXLR-UHFFFAOYSA-N
XLogP5.80
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.05
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 138724571) is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(C(F)(F)F)c4)ccc3C)c2cc1OC.
What is the InChIKey of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is PTTKHYRQIMKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-17-6-7-19(29(41)37-20-13-22(31(33,34)35)28(23(32)14-20)44-11-10-40(2)3)12-18(17)8-9-24-21-15-26(42-4)27(43-5)16-25(21)39-30(36)38-24/h6-7,12-16H,10-11H2,1-5H3,(H,37,41)(H2,36,38,39).
What are the key properties of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 628.05 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 138724571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).