N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide

C31H32ClN9O3 — CID 129083069

IUPACN-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide
SMILESC=Nc1c(/C(N)=N/C)n(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(=O)n1-c1cccc(N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C31H32ClN9O3/c1-34-28(33)27-29(35-2)41(24-9-6-8-23(18-24)39(5)26(42)10-7-17-38(3)4)31(44)40(27)22-14-11-20(12-15-22)30(43)37-25-16-13-21(32)19-36-25/h6-16,18-19H,2,17H2,1,3-5H3,(H2,33,34)(H,36,37,43)/b10-7+
InChIKeyRWWSCJZVUGZIPP-JXMROGBWSA-N
MW614.11 g/mol
LogP3.68
Rot. Bonds10

About N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide

N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide (PubChem CID 129083069) has the molecular formula C31H32ClN9O3 and a molecular weight of 614.11 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide
PubChem CID129083069
Molecular FormulaC31H32ClN9O3
Molecular Weight614.11 g/mol
Exact Mass613.23
IUPAC NameN-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide
SMILESC=Nc1c(/C(N)=N/C)n(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(=O)n1-c1cccc(N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C31H32ClN9O3/c1-34-28(33)27-29(35-2)41(24-9-6-8-23(18-24)39(5)26(42)10-7-17-38(3)4)31(44)40(27)22-14-11-20(12-15-22)30(43)37-25-16-13-21(32)19-36-25/h6-16,18-19H,2,17H2,1,3-5H3,(H2,33,34)(H,36,37,43)/b10-7+
InChIKeyRWWSCJZVUGZIPP-JXMROGBWSA-N
XLogP3.68
TPSA143.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.11
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-hydroxy-5-methyl-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 89063265
N-(5-chloro-2-pyridinyl)-5-(hydroxymethyl)-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide;2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-(hydroxymethyl)-N-pyridin-2-ylbenzamide
CID 160503015
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 18727880
acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide
CID 144769580
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
3-acetamido-N-(5-chloro-2-pyridinyl)benzamide
CID 13177093
(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 156715760
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 162136501
N'-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]butanediamide
CID 69437743

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide (CID 129083069) is N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide is C=Nc1c(/C(N)=N/C)n(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(=O)n1-c1cccc(N(C)C(=O)/C=C/CN(C)C)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide?
The InChIKey is RWWSCJZVUGZIPP-JXMROGBWSA-N. The full InChI is InChI=1S/C31H32ClN9O3/c1-34-28(33)27-29(35-2)41(24-9-6-8-23(18-24)39(5)26(42)10-7-17-38(3)4)31(44)40(27)22-14-11-20(12-15-22)30(43)37-25-16-13-21(32)19-36-25/h6-16,18-19H,2,17H2,1,3-5H3,(H2,33,34)(H,36,37,43)/b10-7+.
What are the key properties of N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide?
N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide has a molecular weight of 614.11 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 129083069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).