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

C37H36F2N8O4 — CID 44622614

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C37H36F2N8O4/c1-46-14-11-26(12-15-46)43-35(49)28-8-7-27(18-33(28)51-2)44-37-42-19-25-16-23(6-10-32(25)45-37)4-3-13-41-34(48)29-20-40-22-47(36(29)50)21-24-5-9-30(38)31(39)17-24/h3-10,16-20,22,26H,11-15,21H2,1-2H3,(H,41,48)(H,43,49)(H,42,44,45)/b4-3+
InChIKeyMNGIEEAMEIIGPX-ONEGZZNKSA-N
MW694.74 g/mol
LogP4.53
Rot. Bonds11

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

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622614) has the molecular formula C37H36F2N8O4 and a molecular weight of 694.74 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44622614
Molecular FormulaC37H36F2N8O4
Molecular Weight694.74 g/mol
Exact Mass694.28
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C37H36F2N8O4/c1-46-14-11-26(12-15-46)43-35(49)28-8-7-27(18-33(28)51-2)44-37-42-19-25-16-23(6-10-32(25)45-37)4-3-13-41-34(48)29-20-40-22-47(36(29)50)21-24-5-9-30(38)31(39)17-24/h3-10,16-20,22,26H,11-15,21H2,1-2H3,(H,41,48)(H,43,49)(H,42,44,45)/b4-3+
InChIKeyMNGIEEAMEIIGPX-ONEGZZNKSA-N
XLogP4.53
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.74
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 44622614) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]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-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is COc1cc(Nc2ncc3cc(/C=C/CNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is MNGIEEAMEIIGPX-ONEGZZNKSA-N. The full InChI is InChI=1S/C37H36F2N8O4/c1-46-14-11-26(12-15-46)43-35(49)28-8-7-27(18-33(28)51-2)44-37-42-19-25-16-23(6-10-32(25)45-37)4-3-13-41-34(48)29-20-40-22-47(36(29)50)21-24-5-9-30(38)31(39)17-24/h3-10,16-20,22,26H,11-15,21H2,1-2H3,(H,41,48)(H,43,49)(H,42,44,45)/b4-3+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 694.74 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).