N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine

C22H29N9 — CID 155815302

IUPACN-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine
SMILESCCCCn1c(C)nc2cc(Nc3nc(N4CCN(C)CC4)nc4nc[nH]c34)ccc21
InChIInChI=1S/C22H29N9/c1-4-5-8-31-15(2)25-17-13-16(6-7-18(17)31)26-21-19-20(24-14-23-19)27-22(28-21)30-11-9-29(3)10-12-30/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,23,24,26,27,28)
InChIKeyGVRDQSDJOYMBJT-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.31
Rot. Bonds6

About N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine

N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine (PubChem CID 155815302) has the molecular formula C22H29N9 and a molecular weight of 419.54 g/mol. Its IUPAC name is N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine
PubChem CID155815302
Molecular FormulaC22H29N9
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC NameN-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine
SMILESCCCCn1c(C)nc2cc(Nc3nc(N4CCN(C)CC4)nc4nc[nH]c34)ccc21
InChIInChI=1S/C22H29N9/c1-4-5-8-31-15(2)25-17-13-16(6-7-18(17)31)26-21-19-20(24-14-23-19)27-22(28-21)30-11-9-29(3)10-12-30/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,23,24,26,27,28)
InChIKeyGVRDQSDJOYMBJT-UHFFFAOYSA-N
XLogP3.31
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine?
The IUPAC name of N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine (CID 155815302) is N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine.
What is the SMILES notation for N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine?
The canonical SMILES for N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine is CCCCn1c(C)nc2cc(Nc3nc(N4CCN(C)CC4)nc4nc[nH]c34)ccc21.
What is the InChIKey of N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine?
The InChIKey is GVRDQSDJOYMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9/c1-4-5-8-31-15(2)25-17-13-16(6-7-18(17)31)26-21-19-20(24-14-23-19)27-22(28-21)30-11-9-29(3)10-12-30/h6-7,13-14H,4-5,8-12H2,1-3H3,(H2,23,24,26,27,28).
What are the key properties of N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine?
N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine has a molecular weight of 419.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-methylbenzimidazol-5-yl)-2-(4-methylpiperazin-1-yl)-7H-purin-6-amine is sourced from PubChem (CID 155815302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).