N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

C25H28N10 — CID 117079615

IUPACN-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C25H28N10/c1-17(2)35-16-28-22-23(27-15-20-29-18-7-3-4-8-19(18)30-20)31-25(32-24(22)35)34-13-11-33(12-14-34)21-9-5-6-10-26-21/h3-10,16-17H,11-15H2,1-2H3,(H,29,30)(H,27,31,32)
InChIKeyZWNHTSPRJBCAPY-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.62
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (PubChem CID 117079615) has the molecular formula C25H28N10 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
PubChem CID117079615
Molecular FormulaC25H28N10
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C25H28N10/c1-17(2)35-16-28-22-23(27-15-20-29-18-7-3-4-8-19(18)30-20)31-25(32-24(22)35)34-13-11-33(12-14-34)21-9-5-6-10-26-21/h3-10,16-17H,11-15H2,1-2H3,(H,29,30)(H,27,31,32)
InChIKeyZWNHTSPRJBCAPY-UHFFFAOYSA-N
XLogP3.62
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (CID 117079615) is N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is CC(C)n1cnc2c(NCc3nc4ccccc4[nH]3)nc(N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The InChIKey is ZWNHTSPRJBCAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10/c1-17(2)35-16-28-22-23(27-15-20-29-18-7-3-4-8-19(18)30-20)31-25(32-24(22)35)34-13-11-33(12-14-34)21-9-5-6-10-26-21/h3-10,16-17H,11-15H2,1-2H3,(H,29,30)(H,27,31,32).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine has a molecular weight of 468.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 117079615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).