6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide

C22H17ClF2N6O2 — CID 67477865

IUPAC6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
SMILESCNc1ncnc2ccc(CNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C22H17ClF2N6O2/c1-26-20-14-6-12(3-5-18(14)28-11-29-20)9-27-21(32)15-8-19(23)30-31(22(15)33)10-13-2-4-16(24)17(25)7-13/h2-8,11H,9-10H2,1H3,(H,27,32)(H,26,28,29)
InChIKeyQMDPXHCHNJPBID-UHFFFAOYSA-N
MW470.87 g/mol
LogP3.14
Rot. Bonds6

About 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide

6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide (PubChem CID 67477865) has the molecular formula C22H17ClF2N6O2 and a molecular weight of 470.87 g/mol. Its IUPAC name is 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
PubChem CID67477865
Molecular FormulaC22H17ClF2N6O2
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC Name6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
SMILESCNc1ncnc2ccc(CNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C22H17ClF2N6O2/c1-26-20-14-6-12(3-5-18(14)28-11-29-20)9-27-21(32)15-8-19(23)30-31(22(15)33)10-13-2-4-16(24)17(25)7-13/h2-8,11H,9-10H2,1H3,(H,27,32)(H,26,28,29)
InChIKeyQMDPXHCHNJPBID-UHFFFAOYSA-N
XLogP3.14
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
CID 67477912
1-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477894
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
CID 67477873
N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67477985
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477819
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836
6-chloro-N-[(4-chlorophenyl)methyl]-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazine-4-carboxamide
CID 69217418
6-[[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]methyl]-N-methylquinoline-3-carboxamide
CID 67477766
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362735
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476327
5-chloro-N-[(3,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 60739890

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide (CID 67477865) is 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide is CNc1ncnc2ccc(CNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?
The InChIKey is QMDPXHCHNJPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O2/c1-26-20-14-6-12(3-5-18(14)28-11-29-20)9-27-21(32)15-8-19(23)30-31(22(15)33)10-13-2-4-16(24)17(25)7-13/h2-8,11H,9-10H2,1H3,(H,27,32)(H,26,28,29).
What are the key properties of 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?
6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 470.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 67477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).