N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C36H33ClF2N8O3 — CID 44622529

About N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622529) has the molecular formula C36H33ClF2N8O3 and a molecular weight of 699.16 g/mol. Its IUPAC name is N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 44622529
• Molecular Formula: C36H33ClF2N8O3
• Molecular Weight: 699.16 g/mol
• Exact Mass: 698.23
• IUPAC Name: N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN1CCC(NC(=O)c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2Cl)CC1
• InChI: InChI=1S/C36H33ClF2N8O3/c1-46-13-10-25(11-14-46)43-34(49)27-7-6-26(17-29(27)37)44-36-42-18-24-15-22(5-9-32(24)45-36)3-2-12-41-33(48)28-19-40-21-47(35(28)50)20-23-4-8-30(38)31(39)16-23/h2-9,15-19,21,25H,10-14,20H2,1H3,(H,41,48)(H,43,49)(H,42,44,45)/b3-2+
• InChIKey: FJPKYGLZJYPLEJ-NSCUHMNNSA-N
• XLogP: 5.18
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.16
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 44622529) is N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2Cl)CC1.

What is the InChIKey of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is FJPKYGLZJYPLEJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C36H33ClF2N8O3/c1-46-13-10-25(11-14-46)43-34(49)27-7-6-26(17-29(27)37)44-36-42-18-24-15-22(5-9-32(24)45-36)3-2-12-41-33(48)28-19-40-21-47(35(28)50)20-23-4-8-30(38)31(39)16-23/h2-9,15-19,21,25H,10-14,20H2,1H3,(H,41,48)(H,43,49)(H,42,44,45)/b3-2+.

What are the key properties of N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 699.16 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-[3-chloro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).