N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine

C18H23N7O — CID 86279839

IUPACN-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(CN)CC4)nc32)cc1
InChIInChI=1S/C18H23N7O/c1-26-15-8-6-14(7-9-15)25-17-16(23-24-25)11-20-18(22-17)21-13-4-2-12(10-19)3-5-13/h6-9,11-13H,2-5,10,19H2,1H3,(H,20,21,22)
InChIKeyOKLYDRRAIHGZPF-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.15
Rot. Bonds5

About N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine

N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 86279839) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID86279839
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(CN)CC4)nc32)cc1
InChIInChI=1S/C18H23N7O/c1-26-15-8-6-14(7-9-15)25-17-16(23-24-25)11-20-18(22-17)21-13-4-2-12(10-19)3-5-13/h6-9,11-13H,2-5,10,19H2,1H3,(H,20,21,22)
InChIKeyOKLYDRRAIHGZPF-UHFFFAOYSA-N
XLogP2.15
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine (CID 86279839) is N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine is COc1ccc(-n2nnc3cnc(NC4CCC(CN)CC4)nc32)cc1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is OKLYDRRAIHGZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-26-15-8-6-14(7-9-15)25-17-16(23-24-25)11-20-18(22-17)21-13-4-2-12(10-19)3-5-13/h6-9,11-13H,2-5,10,19H2,1H3,(H,20,21,22).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine?
N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 353.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 86279839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).