2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C26H27N7O2 — CID 130428946

IUPAC2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESC=N/C(NCCOC)=C(C#N)\C=C(/C)c1cc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cnc1C
InChIInChI=1S/C26H27N7O2/c1-17(11-20(14-27)24(29-3)31-9-10-35-4)22-13-21(15-32-18(22)2)33-25(34)19-5-8-30-23(12-19)26(16-28)6-7-26/h5,8,11-13,15,31H,3,6-7,9-10H2,1-2,4H3,(H,33,34)/b17-11+,24-20-
InChIKeyZHZQWAOYXRFIRX-WJTNBJAWSA-N
MW469.55 g/mol
LogP3.67
Rot. Bonds10

About 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130428946) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID130428946
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESC=N/C(NCCOC)=C(C#N)\C=C(/C)c1cc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cnc1C
InChIInChI=1S/C26H27N7O2/c1-17(11-20(14-27)24(29-3)31-9-10-35-4)22-13-21(15-32-18(22)2)33-25(34)19-5-8-30-23(12-19)26(16-28)6-7-26/h5,8,11-13,15,31H,3,6-7,9-10H2,1-2,4H3,(H,33,34)/b17-11+,24-20-
InChIKeyZHZQWAOYXRFIRX-WJTNBJAWSA-N
XLogP3.67
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 130428946) is 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is C=N/C(NCCOC)=C(C#N)\C=C(/C)c1cc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cnc1C.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is ZHZQWAOYXRFIRX-WJTNBJAWSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-17(11-20(14-27)24(29-3)31-9-10-35-4)22-13-21(15-32-18(22)2)33-25(34)19-5-8-30-23(12-19)26(16-28)6-7-26/h5,8,11-13,15,31H,3,6-7,9-10H2,1-2,4H3,(H,33,34)/b17-11+,24-20-.
What are the key properties of 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[5-[(2E,4E)-4-cyano-5-(2-methoxyethylamino)-5-(methylideneamino)penta-2,4-dien-2-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130428946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).