4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

C17H21N7O — CID 90389602

IUPAC4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)
InChIKeyOYCSZJFCBXZCDD-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.90
Rot. Bonds4

About 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine (PubChem CID 90389602) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
PubChem CID90389602
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)
InChIKeyOYCSZJFCBXZCDD-UHFFFAOYSA-N
XLogP1.90
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine (CID 90389602) is 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine is COc1ccc(-n2nnc3cnc(NC4CCC(N)CC4)nc32)cc1.
What is the InChIKey of 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The InChIKey is OYCSZJFCBXZCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21).
What are the key properties of 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine has a molecular weight of 339.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 90389602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).