(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide

C23H23N7O — CID 166691005

IUPAC(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide
SMILESC=C/C(=C\C(=N/C)C(=O)Nc1cccc(-c2nncn2C2CC2)c1)c1cccnc1N
InChIInChI=1S/C23H23N7O/c1-3-15(19-8-5-11-26-21(19)24)13-20(25-2)23(31)28-17-7-4-6-16(12-17)22-29-27-14-30(22)18-9-10-18/h3-8,11-14,18H,1,9-10H2,2H3,(H2,24,26)(H,28,31)/b15-13+,25-20+
InChIKeyXQIIJDUYGJMIKP-KXPZFGARSA-N
MW413.49 g/mol
LogP3.54
Rot. Bonds7

About (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide

(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide (PubChem CID 166691005) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide.

Molecular Properties

Compound Name(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide
PubChem CID166691005
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide
SMILESC=C/C(=C\C(=N/C)C(=O)Nc1cccc(-c2nncn2C2CC2)c1)c1cccnc1N
InChIInChI=1S/C23H23N7O/c1-3-15(19-8-5-11-26-21(19)24)13-20(25-2)23(31)28-17-7-4-6-16(12-17)22-29-27-14-30(22)18-9-10-18/h3-8,11-14,18H,1,9-10H2,2H3,(H2,24,26)(H,28,31)/b15-13+,25-20+
InChIKeyXQIIJDUYGJMIKP-KXPZFGARSA-N
XLogP3.54
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 163673985
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 135365529
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-ylpyridine-2-carboxamide
CID 58102999
4-(2-anilino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 66900294
4-(6-tert-butyl-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58103028
4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58102924
2-amino-N-[3-(3-cyclopropylimidazol-4-yl)phenyl]prop-2-enamide
CID 166691105
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-phenylpyridin-2-amine
CID 150771681
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 158914878
2-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 79378129
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[(4-phenyl-2-pyridinyl)methyl]aniline
CID 163816711

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide?
The IUPAC name of (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide (CID 166691005) is (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide.
What is the SMILES notation for (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide?
The canonical SMILES for (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide is C=C/C(=C\C(=N/C)C(=O)Nc1cccc(-c2nncn2C2CC2)c1)c1cccnc1N.
What is the InChIKey of (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide?
The InChIKey is XQIIJDUYGJMIKP-KXPZFGARSA-N. The full InChI is InChI=1S/C23H23N7O/c1-3-15(19-8-5-11-26-21(19)24)13-20(25-2)23(31)28-17-7-4-6-16(12-17)22-29-27-14-30(22)18-9-10-18/h3-8,11-14,18H,1,9-10H2,2H3,(H2,24,26)(H,28,31)/b15-13+,25-20+.
What are the key properties of (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide?
(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide has a molecular weight of 413.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide is sourced from PubChem (CID 166691005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).