4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C39H38F2N6O4 — CID 58567547

IUPAC4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C39H38F2N6O4/c1-46-15-13-29(14-16-46)44-38(49)30-10-7-26(19-36(30)51-2)20-37-43-21-28-17-25(9-12-34(28)45-37)5-3-4-6-35(48)31-22-42-24-47(39(31)50)23-27-8-11-32(40)33(41)18-27/h3,5,7-12,17-19,21-22,24,29H,4,6,13-16,20,23H2,1-2H3,(H,44,49)/b5-3+
InChIKeyARXNSXNYTLZUHA-HWKANZROSA-N
MW692.77 g/mol
LogP5.61
Rot. Bonds12

About 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58567547) has the molecular formula C39H38F2N6O4 and a molecular weight of 692.77 g/mol. Its IUPAC name is 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58567547
Molecular FormulaC39H38F2N6O4
Molecular Weight692.77 g/mol
Exact Mass692.29
IUPAC Name4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1
InChIInChI=1S/C39H38F2N6O4/c1-46-15-13-29(14-16-46)44-38(49)30-10-7-26(19-36(30)51-2)20-37-43-21-28-17-25(9-12-34(28)45-37)5-3-4-6-35(48)31-22-42-24-47(39(31)50)23-27-8-11-32(40)33(41)18-27/h3,5,7-12,17-19,21-22,24,29H,4,6,13-16,20,23H2,1-2H3,(H,44,49)/b5-3+
InChIKeyARXNSXNYTLZUHA-HWKANZROSA-N
XLogP5.61
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
N-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76335934
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]benzamide
CID 141419887
4-[[3-[(2-Methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762406
4-[[1-[3-[(2-Fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763334
4-[[1-[3-[(3-Fluoro-4-methoxybenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763470
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 56666445
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56676684
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 56680001
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 56683344
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 56683345

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58567547) is 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(Cc2ncc3cc(/C=C/CCC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)ccc1C(=O)NC1CCN(C)CC1.
What is the InChIKey of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ARXNSXNYTLZUHA-HWKANZROSA-N. The full InChI is InChI=1S/C39H38F2N6O4/c1-46-15-13-29(14-16-46)44-38(49)30-10-7-26(19-36(30)51-2)20-37-43-21-28-17-25(9-12-34(28)45-37)5-3-4-6-35(48)31-22-42-24-47(39(31)50)23-27-8-11-32(40)33(41)18-27/h3,5,7-12,17-19,21-22,24,29H,4,6,13-16,20,23H2,1-2H3,(H,44,49)/b5-3+.
What are the key properties of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 692.77 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58567547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).