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

C34H32F2N8O2 — CID 44595852

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C34H32F2N8O2/c1-42-13-15-43(16-14-42)27-8-6-26(7-9-27)40-34-39-19-25-17-23(5-11-31(25)41-34)3-2-12-38-32(45)28-20-37-22-44(33(28)46)21-24-4-10-29(35)30(36)18-24/h2-11,17-20,22H,12-16,21H2,1H3,(H,38,45)(H,39,40,41)/b3-2+
InChIKeyKYCIDCVFZFQAOZ-NSCUHMNNSA-N
MW622.68 g/mol
LogP4.45
Rot. Bonds9

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

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44595852) has the molecular formula C34H32F2N8O2 and a molecular weight of 622.68 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44595852
Molecular FormulaC34H32F2N8O2
Molecular Weight622.68 g/mol
Exact Mass622.26
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C34H32F2N8O2/c1-42-13-15-43(16-14-42)27-8-6-26(7-9-27)40-34-39-19-25-17-23(5-11-31(25)41-34)3-2-12-38-32(45)28-20-37-22-44(33(28)46)21-24-4-10-29(35)30(36)18-24/h2-11,17-20,22H,12-16,21H2,1H3,(H,38,45)(H,39,40,41)/b3-2+
InChIKeyKYCIDCVFZFQAOZ-NSCUHMNNSA-N
XLogP4.45
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 44595852) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is CN1CCN(c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is KYCIDCVFZFQAOZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H32F2N8O2/c1-42-13-15-43(16-14-42)27-8-6-26(7-9-27)40-34-39-19-25-17-23(5-11-31(25)41-34)3-2-12-38-32(45)28-20-37-22-44(33(28)46)21-24-4-10-29(35)30(36)18-24/h2-11,17-20,22H,12-16,21H2,1H3,(H,38,45)(H,39,40,41)/b3-2+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 622.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44595852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).