N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide

C26H27ClN6O2 — CID 130425615

IUPACN-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide
SMILESC=N/C(C)=C(\C=C(/C)NC(=O)c1ccnc(C2(C#N)CC2)c1)c1cnc(Cl)c(N2CCOCC2)c1
InChIInChI=1S/C26H27ClN6O2/c1-17(32-25(34)19-4-7-30-23(14-19)26(16-28)5-6-26)12-21(18(2)29-3)20-13-22(24(27)31-15-20)33-8-10-35-11-9-33/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,32,34)/b17-12+,21-18+
InChIKeyNHOYZBKIUMXDQC-ITQKOXSASA-N
MW491.00 g/mol
LogP4.29
Rot. Bonds7

About N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide

N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide (PubChem CID 130425615) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide
PubChem CID130425615
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC NameN-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide
SMILESC=N/C(C)=C(\C=C(/C)NC(=O)c1ccnc(C2(C#N)CC2)c1)c1cnc(Cl)c(N2CCOCC2)c1
InChIInChI=1S/C26H27ClN6O2/c1-17(32-25(34)19-4-7-30-23(14-19)26(16-28)5-6-26)12-21(18(2)29-3)20-13-22(24(27)31-15-20)33-8-10-35-11-9-33/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,32,34)/b17-12+,21-18+
InChIKeyNHOYZBKIUMXDQC-ITQKOXSASA-N
XLogP4.29
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyanocyclopropyl)-N-[4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 90463373
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
N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methylhepta-2,4,6-trien-3-yl]-3-(trifluoromethyl)benzamide
CID 123761554
4-chloro-3-morpholin-4-ylbenzohydrazide
CID 7148384
2-fluoro-N-morpholin-4-ylpyridine-4-carboxamide
CID 78965765
N-[(3S)-3-cyanothiolan-3-yl]-3-fluoro-4-morpholin-4-ylbenzamide
CID 95614712
2-chloro-N-(5-morpholin-4-yl-2-pyridinyl)pyridine-4-carboxamide
CID 33447939
2-morpholin-4-yl-N-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 162429786
2-(1-cyanocyclopropyl)-N-[3-[3-[(Z)-3-(cyclopropanecarbonylamino)-1-(methylideneamino)-3-methyliminoprop-1-enyl]phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 170101248
3-chloro-N-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 9174902
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide?
The IUPAC name of N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide (CID 130425615) is N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide is C=N/C(C)=C(\C=C(/C)NC(=O)c1ccnc(C2(C#N)CC2)c1)c1cnc(Cl)c(N2CCOCC2)c1.
What is the InChIKey of N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide?
The InChIKey is NHOYZBKIUMXDQC-ITQKOXSASA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-17(32-25(34)19-4-7-30-23(14-19)26(16-28)5-6-26)12-21(18(2)29-3)20-13-22(24(27)31-15-20)33-8-10-35-11-9-33/h4,7,12-15H,3,5-6,8-11H2,1-2H3,(H,32,34)/b17-12+,21-18+.
What are the key properties of N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide?
N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-5-(methylideneamino)hexa-2,4-dien-2-yl]-2-(1-cyanocyclopropyl)pyridine-4-carboxamide is sourced from PubChem (CID 130425615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).