5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide

C23H28ClN7O2 — CID 142112036

IUPAC5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)/C(N)=C/C=C(\N)N2CCCNCC2)nc1
InChIInChI=1S/C23H28ClN7O2/c1-15-3-8-21(28-14-15)30-22(32)17-13-16(24)4-6-19(17)29-23(33)18(25)5-7-20(26)31-11-2-9-27-10-12-31/h3-8,13-14,27H,2,9-12,25-26H2,1H3,(H,29,33)(H,28,30,32)/b18-5-,20-7+
InChIKeyFOLAOBLKLMYXNY-XHLKNFSQSA-N
MW469.98 g/mol
LogP2.17
Rot. Bonds6

About 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide

5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 142112036) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
PubChem CID142112036
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)/C(N)=C/C=C(\N)N2CCCNCC2)nc1
InChIInChI=1S/C23H28ClN7O2/c1-15-3-8-21(28-14-15)30-22(32)17-13-16(24)4-6-19(17)29-23(33)18(25)5-7-20(26)31-11-2-9-27-10-12-31/h3-8,13-14,27H,2,9-12,25-26H2,1H3,(H,29,33)(H,28,30,32)/b18-5-,20-7+
InChIKeyFOLAOBLKLMYXNY-XHLKNFSQSA-N
XLogP2.17
TPSA138.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide with MolForge

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Related Compounds

tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylphenyl]-5-(1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 58780359
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
N-[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-5-(4-methyl-1,4-diazepan-1-yl)pyrazine-2-carboxamide
CID 21072746
tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
CID 21072692
2-[[4-[acetyl(methyl)amino]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;piperidine
CID 142250788
4-chloro-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
CID 26028133
5-chloro-2-[[4-[[4,5-dihydro-1H-imidazol-2-yl(methyl)amino]methyl]benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 71132806
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
CID 10183642
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 67405272

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide (CID 142112036) is 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)/C(N)=C/C=C(\N)N2CCCNCC2)nc1.
What is the InChIKey of 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is FOLAOBLKLMYXNY-XHLKNFSQSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-15-3-8-21(28-14-15)30-22(32)17-13-16(24)4-6-19(17)29-23(33)18(25)5-7-20(26)31-11-2-9-27-10-12-31/h3-8,13-14,27H,2,9-12,25-26H2,1H3,(H,29,33)(H,28,30,32)/b18-5-,20-7+.
What are the key properties of 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide?
5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 469.98 g/mol, XLogP of 2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2Z,4E)-2,5-diamino-5-(1,4-diazepan-1-yl)penta-2,4-dienoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 142112036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).