4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

C32H39N9O3 — CID 167486144

IUPAC4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESC/N=C/C(CN(C)C(=O)c1ccc(-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(=O)NC)c2N(C)C)cc1)=C(/C)N
InChIInChI=1S/C32H39N9O3/c1-19(33)23(17-34-2)18-41(6)32(44)22-14-10-20(11-15-22)24-8-7-9-25(29(24)40(4)5)36-26-16-27(37-30(42)21-12-13-21)38-39-28(26)31(43)35-3/h7-11,14-17,21H,12-13,18,33H2,1-6H3,(H,35,43)(H2,36,37,38,42)/b23-19+,34-17+
InChIKeyBBMCDPWOUUGMHL-KZRAAINUSA-N
MW597.72 g/mol
LogP3.67
Rot. Bonds11

About 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (PubChem CID 167486144) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
PubChem CID167486144
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESC/N=C/C(CN(C)C(=O)c1ccc(-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(=O)NC)c2N(C)C)cc1)=C(/C)N
InChIInChI=1S/C32H39N9O3/c1-19(33)23(17-34-2)18-41(6)32(44)22-14-10-20(11-15-22)24-8-7-9-25(29(24)40(4)5)36-26-16-27(37-30(42)21-12-13-21)38-39-28(26)31(43)35-3/h7-11,14-17,21H,12-13,18,33H2,1-6H3,(H,35,43)(H2,36,37,38,42)/b23-19+,34-17+
InChIKeyBBMCDPWOUUGMHL-KZRAAINUSA-N
XLogP3.67
TPSA157.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 167486508
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-fluoroethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 170318085
6-(cyclopropanecarbonylamino)-4-[3-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
4-[[6-carbamoyl-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 176774476
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
4-[3-[[4-(cyclopentanecarbonylamino)phenyl]carbamoyl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 171347552
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
3-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 166584992
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175742141
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
6-(cyclopropanecarbonylamino)-4-[(2,5-dimethyl-4H-pyrazolo[4,3-c]quinolin-6-yl)amino]-N-methylpyridazine-3-carboxamide
CID 164944216

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The IUPAC name of 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (CID 167486144) is 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is C/N=C/C(CN(C)C(=O)c1ccc(-c2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(=O)NC)c2N(C)C)cc1)=C(/C)N.
What is the InChIKey of 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The InChIKey is BBMCDPWOUUGMHL-KZRAAINUSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-19(33)23(17-34-2)18-41(6)32(44)22-14-10-20(11-15-22)24-8-7-9-25(29(24)40(4)5)36-26-16-27(37-30(42)21-12-13-21)38-39-28(26)31(43)35-3/h7-11,14-17,21H,12-13,18,33H2,1-6H3,(H,35,43)(H2,36,37,38,42)/b23-19+,34-17+.
What are the key properties of 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 167486144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).