4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide

C32H39N5O3 — CID 121439030

IUPAC4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C32H39N5O3/c1-31(40)19-32(33,20-31)25-15-13-23(14-16-25)29-26(22-7-5-4-6-8-22)18-27(35-36-29)34-28(38)17-21-9-11-24(12-10-21)30(39)37(2)3/h4-8,13-16,18,21,24,40H,9-12,17,19-20,33H2,1-3H3,(H,34,35,38)
InChIKeyIFGLKDHVCWIDBB-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.73
Rot. Bonds7

About 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide

4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 121439030) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID121439030
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C32H39N5O3/c1-31(40)19-32(33,20-31)25-15-13-23(14-16-25)29-26(22-7-5-4-6-8-22)18-27(35-36-29)34-28(38)17-21-9-11-24(12-10-21)30(39)37(2)3/h4-8,13-16,18,21,24,40H,9-12,17,19-20,33H2,1-3H3,(H,34,35,38)
InChIKeyIFGLKDHVCWIDBB-UHFFFAOYSA-N
XLogP4.73
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide with MolForge

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Related Compounds

propan-2-yl N-[4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 140840524
2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 121439058
N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 134222670
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 134222666
[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
CID 121438975
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide
CID 121439044
N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide
CID 121438750
propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 121449249
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
CID 141491094
N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 121439215
N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 121449338
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439140

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide (CID 121439030) is 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)nn2)CC1.
What is the InChIKey of 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is IFGLKDHVCWIDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-31(40)19-32(33,20-31)25-15-13-23(14-16-25)29-26(22-7-5-4-6-8-22)18-27(35-36-29)34-28(38)17-21-9-11-24(12-10-21)30(39)37(2)3/h4-8,13-16,18,21,24,40H,9-12,17,19-20,33H2,1-3H3,(H,34,35,38).
What are the key properties of 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide?
4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 121439030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).