[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate

C23H29N7O3 — CID 90389779

IUPAC[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(N5CCC(OC=O)CC5)CC4)nc32)cc1
InChIInChI=1S/C23H29N7O3/c1-32-19-8-6-18(7-9-19)30-22-21(27-28-30)14-24-23(26-22)25-16-2-4-17(5-3-16)29-12-10-20(11-13-29)33-15-31/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,24,25,26)
InChIKeyNXYXMWFSHPVGMW-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.58
Rot. Bonds7

About [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate

[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate (PubChem CID 90389779) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate.

Molecular Properties

Compound Name[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate
PubChem CID90389779
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(N5CCC(OC=O)CC5)CC4)nc32)cc1
InChIInChI=1S/C23H29N7O3/c1-32-19-8-6-18(7-9-19)30-22-21(27-28-30)14-24-23(26-22)25-16-2-4-17(5-3-16)29-12-10-20(11-13-29)33-15-31/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,24,25,26)
InChIKeyNXYXMWFSHPVGMW-UHFFFAOYSA-N
XLogP2.58
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-ol
CID 90389778
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
carbamic acid;N-cyclohexyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 129094343
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
3-(4-methoxyphenyl)-N-[(1R,3S)-3-(trimethyl-λ4-sulfanyl)cyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 118668260
3-(4-methoxyphenyl)-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90390056
3-(4-methoxyphenyl)-N-[(3R)-pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine;hydrochloride
CID 90390001
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
CID 118659313
trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol
CID 90391094
3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 118659253

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate?
The IUPAC name of [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate (CID 90389779) is [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate.
What is the SMILES notation for [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate?
The canonical SMILES for [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate is COc1ccc(-n2nnc3cnc(NC4CCC(N5CCC(OC=O)CC5)CC4)nc32)cc1.
What is the InChIKey of [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate?
The InChIKey is NXYXMWFSHPVGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-32-19-8-6-18(7-9-19)30-22-21(27-28-30)14-24-23(26-22)25-16-2-4-17(5-3-16)29-12-10-20(11-13-29)33-15-31/h6-9,14-17,20H,2-5,10-13H2,1H3,(H,24,25,26).
What are the key properties of [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate?
[1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate has a molecular weight of 451.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]piperidin-4-yl] formate is sourced from PubChem (CID 90389779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).