4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one

C25H30N6OS — CID 137288833

IUPAC4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1csc2[nH]c(=O)c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(NC3CCCC3)c12
InChIInChI=1S/C25H30N6OS/c1-15-14-33-25-20(15)22(26-16-5-3-4-6-16)21(24(32)29-25)23-27-18-8-7-17(13-19(18)28-23)31-11-9-30(2)10-12-31/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,27,28)(H2,26,29,32)
InChIKeyBMZRWSUPKIPWCL-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.55
Rot. Bonds4

About 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one

4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 137288833) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
PubChem CID137288833
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1csc2[nH]c(=O)c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(NC3CCCC3)c12
InChIInChI=1S/C25H30N6OS/c1-15-14-33-25-20(15)22(26-16-5-3-4-6-16)21(24(32)29-25)23-27-18-8-7-17(13-19(18)28-23)31-11-9-30(2)10-12-31/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,27,28)(H2,26,29,32)
InChIKeyBMZRWSUPKIPWCL-UHFFFAOYSA-N
XLogP4.55
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one (CID 137288833) is 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one is Cc1csc2[nH]c(=O)c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(NC3CCCC3)c12.
What is the InChIKey of 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is BMZRWSUPKIPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-15-14-33-25-20(15)22(26-16-5-3-4-6-16)21(24(32)29-25)23-27-18-8-7-17(13-19(18)28-23)31-11-9-30(2)10-12-31/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,27,28)(H2,26,29,32).
What are the key properties of 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 462.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 137288833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).