5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine

C20H23N9O2 — CID 90398034

IUPAC5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1ccc(-n2nnc3cnc(NC[C@@H]4CC[C@@H](c5nnc(N)o5)C4)nc32)cc1
InChIInChI=1S/C20H23N9O2/c1-2-30-15-7-5-14(6-8-15)29-17-16(25-28-29)11-23-20(24-17)22-10-12-3-4-13(9-12)18-26-27-19(21)31-18/h5-8,11-13H,2-4,9-10H2,1H3,(H2,21,27)(H,22,23,24)/t12-,13-/m1/s1
InChIKeyKSJBEIQJPZKHBR-CHWSQXEVSA-N
MW421.47 g/mol
LogP2.57
Rot. Bonds7

About 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine

5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine (PubChem CID 90398034) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
PubChem CID90398034
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
SMILESCCOc1ccc(-n2nnc3cnc(NC[C@@H]4CC[C@@H](c5nnc(N)o5)C4)nc32)cc1
InChIInChI=1S/C20H23N9O2/c1-2-30-15-7-5-14(6-8-15)29-17-16(25-28-29)11-23-20(24-17)22-10-12-3-4-13(9-12)18-26-27-19(21)31-18/h5-8,11-13H,2-4,9-10H2,1H3,(H2,21,27)(H,22,23,24)/t12-,13-/m1/s1
InChIKeyKSJBEIQJPZKHBR-CHWSQXEVSA-N
XLogP2.57
TPSA142.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine (CID 90398034) is 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine is CCOc1ccc(-n2nnc3cnc(NC[C@@H]4CC[C@@H](c5nnc(N)o5)C4)nc32)cc1.
What is the InChIKey of 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KSJBEIQJPZKHBR-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-2-30-15-7-5-14(6-8-15)29-17-16(25-28-29)11-23-20(24-17)22-10-12-3-4-13(9-12)18-26-27-19(21)31-18/h5-8,11-13H,2-4,9-10H2,1H3,(H2,21,27)(H,22,23,24)/t12-,13-/m1/s1.
What are the key properties of 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine?
5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 421.47 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 90398034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).