4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide

C35H39F3N6O2 — CID 58829461

IUPAC4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIInChI=1S/C35H39F3N6O2/c1-23-5-6-25(33(45)41-31-21-27(35(36,37)38)8-10-32(31)46-28-11-16-43(2)17-12-28)20-29(23)24-7-9-30-26(19-24)22-40-34(42-30)39-13-18-44-14-3-4-15-44/h5-10,19-22,28H,3-4,11-18H2,1-2H3,(H,41,45)(H,39,40,42)
InChIKeyRNEOSKVCMUVMCO-UHFFFAOYSA-N
MW632.73 g/mol
LogP6.86
Rot. Bonds9

About 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide

4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide (PubChem CID 58829461) has the molecular formula C35H39F3N6O2 and a molecular weight of 632.73 g/mol. Its IUPAC name is 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide
PubChem CID58829461
Molecular FormulaC35H39F3N6O2
Molecular Weight632.73 g/mol
Exact Mass632.31
IUPAC Name4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1
InChIInChI=1S/C35H39F3N6O2/c1-23-5-6-25(33(45)41-31-21-27(35(36,37)38)8-10-32(31)46-28-11-16-43(2)17-12-28)20-29(23)24-7-9-30-26(19-24)22-40-34(42-30)39-13-18-44-14-3-4-15-44/h5-10,19-22,28H,3-4,11-18H2,1-2H3,(H,41,45)(H,39,40,42)
InChIKeyRNEOSKVCMUVMCO-UHFFFAOYSA-N
XLogP6.86
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide (CID 58829461) is 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCC3)ncc2c1.
What is the InChIKey of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The InChIKey is RNEOSKVCMUVMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O2/c1-23-5-6-25(33(45)41-31-21-27(35(36,37)38)8-10-32(31)46-28-11-16-43(2)17-12-28)20-29(23)24-7-9-30-26(19-24)22-40-34(42-30)39-13-18-44-14-3-4-15-44/h5-10,19-22,28H,3-4,11-18H2,1-2H3,(H,41,45)(H,39,40,42).
What are the key properties of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide?
4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide has a molecular weight of 632.73 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-pyrrolidin-1-ylethylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).