2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid

C31H33F3N4O4 — CID 175905753

IUPAC2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid
SMILESCOc1ccc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c3c2)cc1CC(=O)N(C)C.O=CO
InChIInChI=1S/C30H31F3N4O2.CH2O2/c1-17(22-8-7-9-24(28(22)31)30(3,32)33)34-29-23-15-20(10-12-25(23)35-18(2)36-29)19-11-13-26(39-6)21(14-19)16-27(38)37(4)5;2-1-3/h7-15,17H,16H2,1-6H3,(H,34,35,36);1H,(H,2,3)/t17-;/m1./s1
InChIKeyKILMDWYBUIDAMM-UNTBIKODSA-N
MW582.62 g/mol
LogP6.37
Rot. Bonds8

About 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid

2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid (PubChem CID 175905753) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid.

Molecular Properties

Compound Name2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid
PubChem CID175905753
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC Name2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid
SMILESCOc1ccc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c3c2)cc1CC(=O)N(C)C.O=CO
InChIInChI=1S/C30H31F3N4O2.CH2O2/c1-17(22-8-7-9-24(28(22)31)30(3,32)33)34-29-23-15-20(10-12-25(23)35-18(2)36-29)19-11-13-26(39-6)21(14-19)16-27(38)37(4)5;2-1-3/h7-15,17H,16H2,1-6H3,(H,34,35,36);1H,(H,2,3)/t17-;/m1./s1
InChIKeyKILMDWYBUIDAMM-UNTBIKODSA-N
XLogP6.37
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid?
The IUPAC name of 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid (CID 175905753) is 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid.
What is the SMILES notation for 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid?
The canonical SMILES for 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid is COc1ccc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c3c2)cc1CC(=O)N(C)C.O=CO.
What is the InChIKey of 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid?
The InChIKey is KILMDWYBUIDAMM-UNTBIKODSA-N. The full InChI is InChI=1S/C30H31F3N4O2.CH2O2/c1-17(22-8-7-9-24(28(22)31)30(3,32)33)34-29-23-15-20(10-12-25(23)35-18(2)36-29)19-11-13-26(39-6)21(14-19)16-27(38)37(4)5;2-1-3/h7-15,17H,16H2,1-6H3,(H,34,35,36);1H,(H,2,3)/t17-;/m1./s1.
What are the key properties of 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid?
2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid has a molecular weight of 582.62 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide;formic acid is sourced from PubChem (CID 175905753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).