N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine

C23H33N7 — CID 167654262

IUPACN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29)
InChIKeyLMKCKAPLZKLFOC-UHFFFAOYSA-N
MW407.57 g/mol
LogP3.93
Rot. Bonds7

About N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine

N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 167654262) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID167654262
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC NameN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29)
InChIKeyLMKCKAPLZKLFOC-UHFFFAOYSA-N
XLogP3.93
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine (CID 167654262) is N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine is CNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is LMKCKAPLZKLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29).
What are the key properties of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 407.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 167654262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).