N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide

About N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide

N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 138626224) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name	N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID	138626224
Molecular Formula	C24H24N8O2
Molecular Weight	456.51 g/mol
Exact Mass	456.20
IUPAC Name	N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
SMILES	C=N/C(=C\C=C(/C)c1cnc2n[nH]c(-c3nc4c(C(=O)NC)cccc4[nH]3)c2c1)NC(=O)CC
InChI	InChI=1S/C24H24N8O2/c1-5-19(33)29-18(25-3)10-9-13(2)14-11-16-21(31-32-22(16)27-12-14)23-28-17-8-6-7-15(20(17)30-23)24(34)26-4/h6-12H,3,5H2,1-2,4H3,(H,26,34)(H,28,30)(H,29,33)(H,27,31,32)/b13-9+,18-10+
InChIKey	KMTCSJFOGGEXGE-BUHHDHKDSA-N
XLogP	3.33
TPSA	140.81 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide (CID 138626224) is N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide is C=N/C(=C\C=C(/C)c1cnc2n[nH]c(-c3nc4c(C(=O)NC)cccc4[nH]3)c2c1)NC(=O)CC.

What is the InChIKey of N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?

The InChIKey is KMTCSJFOGGEXGE-BUHHDHKDSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-5-19(33)29-18(25-3)10-9-13(2)14-11-16-21(31-32-22(16)27-12-14)23-28-17-8-6-7-15(20(17)30-23)24(34)26-4/h6-12H,3,5H2,1-2,4H3,(H,26,34)(H,28,30)(H,29,33)(H,27,31,32)/b13-9+,18-10+.

What are the key properties of N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?

N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[5-[(2E,4Z)-5-(methylideneamino)-5-(propanoylamino)penta-2,4-dien-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 138626224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).