2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine

C21H29N7 — CID 18473319

IUPAC2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
SMILESCCCn1cnc2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C21H29N7/c1-2-12-28-14-24-18-19(23-13-15-6-4-3-5-7-15)26-21(27-20(18)28)25-17-10-8-16(22)9-11-17/h3-7,14,16-17H,2,8-13,22H2,1H3,(H2,23,25,26,27)
InChIKeyMPCZZUFRLPPLPQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.53
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine (PubChem CID 18473319) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
PubChem CID18473319
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
SMILESCCCn1cnc2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C21H29N7/c1-2-12-28-14-24-18-19(23-13-15-6-4-3-5-7-15)26-21(27-20(18)28)25-17-10-8-16(22)9-11-17/h3-7,14,16-17H,2,8-13,22H2,1H3,(H2,23,25,26,27)
InChIKeyMPCZZUFRLPPLPQ-UHFFFAOYSA-N
XLogP3.53
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine (CID 18473319) is 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine is CCCn1cnc2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine?
The InChIKey is MPCZZUFRLPPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-2-12-28-14-24-18-19(23-13-15-6-4-3-5-7-15)26-21(27-20(18)28)25-17-10-8-16(22)9-11-17/h3-7,14,16-17H,2,8-13,22H2,1H3,(H2,23,25,26,27).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine has a molecular weight of 379.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine is sourced from PubChem (CID 18473319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).