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1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C22H29N7O3 — CID 175550915

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1CCCN
InChIInChI=1S/C22H29N7O3/c1-3-29-17(9-13(2)27-29)21(31)26-22-25-16-10-15(20(24)30)11-18(32-12-14-5-6-14)19(16)28(22)8-4-7-23/h9-11,14H,3-8,12,23H2,1-2H3,(H2,24,30)(H,25,26,31)
InChIKeyXIDNMZWRPRYDJY-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.05
Rot. Bonds10

About 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 175550915) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID175550915
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1CCCN
InChIInChI=1S/C22H29N7O3/c1-3-29-17(9-13(2)27-29)21(31)26-22-25-16-10-15(20(24)30)11-18(32-12-14-5-6-14)19(16)28(22)8-4-7-23/h9-11,14H,3-8,12,23H2,1-2H3,(H2,24,30)(H,25,26,31)
InChIKeyXIDNMZWRPRYDJY-UHFFFAOYSA-N
XLogP2.05
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 175550915) is 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1CCCN.
What is the InChIKey of 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is XIDNMZWRPRYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-3-29-17(9-13(2)27-29)21(31)26-22-25-16-10-15(20(24)30)11-18(32-12-14-5-6-14)19(16)28(22)8-4-7-23/h9-11,14H,3-8,12,23H2,1-2H3,(H2,24,30)(H,25,26,31).
What are the key properties of 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 175550915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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