[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone

C24H25N7O2 — CID 154700388

IUPAC[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESCOc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CCCNCC5)cc4)cnc3N)[nH]c2c1
InChIInChI=1S/C24H25N7O2/c1-33-17-7-8-18-19(13-17)30-23(29-18)21-22(25)27-14-20(28-21)15-3-5-16(6-4-15)24(32)31-11-2-9-26-10-12-31/h3-8,13-14,26H,2,9-12H2,1H3,(H2,25,27)(H,29,30)
InChIKeyDEKSJKLWLGNENZ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.71
Rot. Bonds4

About [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone

[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 154700388) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID154700388
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESCOc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CCCNCC5)cc4)cnc3N)[nH]c2c1
InChIInChI=1S/C24H25N7O2/c1-33-17-7-8-18-19(13-17)30-23(29-18)21-22(25)27-14-20(28-21)15-3-5-16(6-4-15)24(32)31-11-2-9-26-10-12-31/h3-8,13-14,26H,2,9-12H2,1H3,(H2,25,27)(H,29,30)
InChIKeyDEKSJKLWLGNENZ-UHFFFAOYSA-N
XLogP2.71
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 154700388) is [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone is COc1ccc2nc(-c3nc(-c4ccc(C(=O)N5CCCNCC5)cc4)cnc3N)[nH]c2c1.
What is the InChIKey of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is DEKSJKLWLGNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-33-17-7-8-18-19(13-17)30-23(29-18)21-22(25)27-14-20(28-21)15-3-5-16(6-4-15)24(32)31-11-2-9-26-10-12-31/h3-8,13-14,26H,2,9-12H2,1H3,(H2,25,27)(H,29,30).
What are the key properties of [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 443.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(6-methoxy-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 154700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).