1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine

C23H29N9O — CID 90655894

IUPAC1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3nc(Nc4ccn(CCCC5CCNCC5)n4)ncc32)cc1
InChIInChI=1S/C23H29N9O/c1-2-33-19-7-5-18(6-8-19)32-20-16-25-23(27-22(20)28-30-32)26-21-11-15-31(29-21)14-3-4-17-9-12-24-13-10-17/h5-8,11,15-17,24H,2-4,9-10,12-14H2,1H3,(H,25,26,27,29)
InChIKeyNDPRRSMLHQJIAR-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.33
Rot. Bonds9

About 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine

1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 90655894) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID90655894
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3nc(Nc4ccn(CCCC5CCNCC5)n4)ncc32)cc1
InChIInChI=1S/C23H29N9O/c1-2-33-19-7-5-18(6-8-19)32-20-16-25-23(27-22(20)28-30-32)26-21-11-15-31(29-21)14-3-4-17-9-12-24-13-10-17/h5-8,11,15-17,24H,2-4,9-10,12-14H2,1H3,(H,25,26,27,29)
InChIKeyNDPRRSMLHQJIAR-UHFFFAOYSA-N
XLogP3.33
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 90655894) is 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3nc(Nc4ccn(CCCC5CCNCC5)n4)ncc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is NDPRRSMLHQJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c1-2-33-19-7-5-18(6-8-19)32-20-16-25-23(27-22(20)28-30-32)26-21-11-15-31(29-21)14-3-4-17-9-12-24-13-10-17/h5-8,11,15-17,24H,2-4,9-10,12-14H2,1H3,(H,25,26,27,29).
What are the key properties of 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine?
1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 447.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 90655894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).