N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide

C23H33N7OS — CID 145234577

IUPACN-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide
SMILESC=Nc1c(N(C)C)cc(N(C)c2cnc(CN(C)SC)cc2CC)nc1NC(=O)C1CC1
InChIInChI=1S/C23H33N7OS/c1-8-15-11-17(14-29(5)32-7)25-13-19(15)30(6)20-12-18(28(3)4)21(24-2)22(26-20)27-23(31)16-9-10-16/h11-13,16H,2,8-10,14H2,1,3-7H3,(H,26,27,31)
InChIKeyALPOOHNDQYESQV-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.26
Rot. Bonds10

About N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide

N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 145234577) has the molecular formula C23H33N7OS and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide
PubChem CID145234577
Molecular FormulaC23H33N7OS
Molecular Weight455.63 g/mol
Exact Mass455.25
IUPAC NameN-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide
SMILESC=Nc1c(N(C)C)cc(N(C)c2cnc(CN(C)SC)cc2CC)nc1NC(=O)C1CC1
InChIInChI=1S/C23H33N7OS/c1-8-15-11-17(14-29(5)32-7)25-13-19(15)30(6)20-12-18(28(3)4)21(24-2)22(26-20)27-23(31)16-9-10-16/h11-13,16H,2,8-10,14H2,1,3-7H3,(H,26,27,31)
InChIKeyALPOOHNDQYESQV-UHFFFAOYSA-N
XLogP4.26
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]-2-ethyl-6-fluoro-N-methylanilino]-1-methylimidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 154504824
N-[6-[(6-cyano-4-ethyl-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]cyclopropanecarboxamide;5-[[7-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]-methylamino]-4-ethylpyridine-2-carboxamide
CID 161369378
N-[6-[4-[[(2,2-difluoroacetyl)amino]methyl]-2-ethyl-6-fluoro-N-methylanilino]-7-methyl-3H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 126485116
N-[6-(2-ethyl-4-fluoroanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 126494685
N-(2-ethoxypyrimidin-5-yl)cyclopropanecarboxamide
CID 122301831
N-(2-ethyl-4-iodophenyl)cyclopropanecarboxamide
CID 171064344
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
N-[3-[[cyclohexyl(propanoyl)amino]methyl]-4-(dimethylamino)phenyl]cyclobutanecarboxamide
CID 42816939
N-[6-[benzyl(methyl)amino]-3-pyridinyl]cyclopropanecarboxamide
CID 113011952
N-[3-[2-[[6-(dimethylamino)-3-pyridinyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 39505500
N-(4-ethyl-2-pyridinyl)cyclopropanecarboxamide
CID 89291693
ethane;N-(7-fluoro-2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridin-4-yl)cyclopropanecarboxamide
CID 170960568

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide (CID 145234577) is N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide is C=Nc1c(N(C)C)cc(N(C)c2cnc(CN(C)SC)cc2CC)nc1NC(=O)C1CC1.
What is the InChIKey of N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is ALPOOHNDQYESQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7OS/c1-8-15-11-17(14-29(5)32-7)25-13-19(15)30(6)20-12-18(28(3)4)21(24-2)22(26-20)27-23(31)16-9-10-16/h11-13,16H,2,8-10,14H2,1,3-7H3,(H,26,27,31).
What are the key properties of N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide?
N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 455.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-6-[[4-ethyl-6-[[methyl(methylsulfanyl)amino]methyl]-3-pyridinyl]-methylamino]-3-(methylideneamino)-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 145234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).