4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide

C25H30ClFN6O2 — CID 11497012

IUPAC4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN(C)CC1
InChIInChI=1S/C25H30ClFN6O2/c1-28-24(34)25(8-10-32(2)11-9-25)33(3)14-16-12-17-20(13-21(16)35-4)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,34)(H,29,30,31)
InChIKeyOJXVSOYHWKXTRW-UHFFFAOYSA-N
MW501.01 g/mol
LogP3.82
Rot. Bonds7

About 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide

4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide (PubChem CID 11497012) has the molecular formula C25H30ClFN6O2 and a molecular weight of 501.01 g/mol. Its IUPAC name is 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide
PubChem CID11497012
Molecular FormulaC25H30ClFN6O2
Molecular Weight501.01 g/mol
Exact Mass500.21
IUPAC Name4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN(C)CC1
InChIInChI=1S/C25H30ClFN6O2/c1-28-24(34)25(8-10-32(2)11-9-25)33(3)14-16-12-17-20(13-21(16)35-4)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,34)(H,29,30,31)
InChIKeyOJXVSOYHWKXTRW-UHFFFAOYSA-N
XLogP3.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide (CID 11497012) is 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide is CNC(=O)C1(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CCN(C)CC1.
What is the InChIKey of 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide?
The InChIKey is OJXVSOYHWKXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O2/c1-28-24(34)25(8-10-32(2)11-9-25)33(3)14-16-12-17-20(13-21(16)35-4)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,34)(H,29,30,31).
What are the key properties of 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide?
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,1-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 11497012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).