2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile

C23H27N7 — CID 143346461

IUPAC2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile
SMILESC=C(N)/C=C1/N=C(C(=C)NCC2=CC3=C(CC=C2)NC(C)N3)C=C(C(=C)C#N)N1C
InChIInChI=1S/C23H27N7/c1-14(12-24)22-11-20(29-23(30(22)5)9-15(2)25)16(3)26-13-18-7-6-8-19-21(10-18)28-17(4)27-19/h6-7,9-11,17,26-28H,1-3,8,13,25H2,4-5H3/b23-9-
InChIKeyWGZQLLMVACAHMV-AQHIEDMUSA-N
MW401.52 g/mol
LogP2.39
Rot. Bonds6

About 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile

2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile (PubChem CID 143346461) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile
PubChem CID143346461
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile
SMILESC=C(N)/C=C1/N=C(C(=C)NCC2=CC3=C(CC=C2)NC(C)N3)C=C(C(=C)C#N)N1C
InChIInChI=1S/C23H27N7/c1-14(12-24)22-11-20(29-23(30(22)5)9-15(2)25)16(3)26-13-18-7-6-8-19-21(10-18)28-17(4)27-19/h6-7,9-11,17,26-28H,1-3,8,13,25H2,4-5H3/b23-9-
InChIKeyWGZQLLMVACAHMV-AQHIEDMUSA-N
XLogP2.39
TPSA101.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile with MolForge

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Related Compounds

2-(1,3-dimethyl-2H-cyclohepta[d]imidazol-3-ium-2-yl)propanedinitrile
CID 356860
2-(1,3-dimethyl-2H-cyclohepta[d]imidazol-3-ium-2-yl)-3-iminoprop-2-enenitrile
CID 356861
N-[(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenamine
CID 143343144

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile?
The IUPAC name of 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile (CID 143346461) is 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile is C=C(N)/C=C1/N=C(C(=C)NCC2=CC3=C(CC=C2)NC(C)N3)C=C(C(=C)C#N)N1C.
What is the InChIKey of 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile?
The InChIKey is WGZQLLMVACAHMV-AQHIEDMUSA-N. The full InChI is InChI=1S/C23H27N7/c1-14(12-24)22-11-20(29-23(30(22)5)9-15(2)25)16(3)26-13-18-7-6-8-19-21(10-18)28-17(4)27-19/h6-7,9-11,17,26-28H,1-3,8,13,25H2,4-5H3/b23-9-.
What are the key properties of 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile?
2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile has a molecular weight of 401.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(2-aminoprop-2-enylidene)-3-methyl-6-[1-[(2-methyl-1,2,3,8-tetrahydrocyclohepta[d]imidazol-5-yl)methylamino]ethenyl]pyrimidin-4-yl]prop-2-enenitrile is sourced from PubChem (CID 143346461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).