2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol

C20H28N8O3 — CID 68645873

IUPAC2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
SMILESCCn1nnc2c(NCc3cc(O)c(OC)cc3O)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C20H28N8O3/c1-3-28-19-17(26-27-28)18(22-10-11-8-15(30)16(31-2)9-14(11)29)24-20(25-19)23-13-6-4-12(21)5-7-13/h8-9,12-13,29-30H,3-7,10,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyVBDDBPQOJQFXNL-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.95
Rot. Bonds7

About 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol

2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol (PubChem CID 68645873) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol.

Molecular Properties

Compound Name2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
PubChem CID68645873
Molecular FormulaC20H28N8O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
SMILESCCn1nnc2c(NCc3cc(O)c(OC)cc3O)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C20H28N8O3/c1-3-28-19-17(26-27-28)18(22-10-11-8-15(30)16(31-2)9-14(11)29)24-20(25-19)23-13-6-4-12(21)5-7-13/h8-9,12-13,29-30H,3-7,10,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyVBDDBPQOJQFXNL-UHFFFAOYSA-N
XLogP1.95
TPSA156.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?
The IUPAC name of 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol (CID 68645873) is 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol.
What is the SMILES notation for 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?
The canonical SMILES for 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol is CCn1nnc2c(NCc3cc(O)c(OC)cc3O)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?
The InChIKey is VBDDBPQOJQFXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O3/c1-3-28-19-17(26-27-28)18(22-10-11-8-15(30)16(31-2)9-14(11)29)24-20(25-19)23-13-6-4-12(21)5-7-13/h8-9,12-13,29-30H,3-7,10,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol?
2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol has a molecular weight of 428.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[(4-aminocyclohexyl)amino]-3-ethyltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol is sourced from PubChem (CID 68645873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).