2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine

C13H15FN8O — CID 177003670

IUPAC2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine
SMILESNc1c(-c2cn[nH]c2)ncn2nc(N[C@H]3CCOC[C@H]3F)nc12
InChIInChI=1S/C13H15FN8O/c14-8-5-23-2-1-9(8)19-13-20-12-10(15)11(7-3-17-18-4-7)16-6-22(12)21-13/h3-4,6,8-9H,1-2,5,15H2,(H,17,18)(H,19,21)/t8-,9+/m1/s1
InChIKeyJNRDNRFCIJHYAO-BDAKNGLRSA-N
MW318.32 g/mol
LogP0.64
Rot. Bonds3

About 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine

2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine (PubChem CID 177003670) has the molecular formula C13H15FN8O and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine
PubChem CID177003670
Molecular FormulaC13H15FN8O
Molecular Weight318.32 g/mol
Exact Mass318.14
IUPAC Name2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine
SMILESNc1c(-c2cn[nH]c2)ncn2nc(N[C@H]3CCOC[C@H]3F)nc12
InChIInChI=1S/C13H15FN8O/c14-8-5-23-2-1-9(8)19-13-20-12-10(15)11(7-3-17-18-4-7)16-6-22(12)21-13/h3-4,6,8-9H,1-2,5,15H2,(H,17,18)(H,19,21)/t8-,9+/m1/s1
InChIKeyJNRDNRFCIJHYAO-BDAKNGLRSA-N
XLogP0.64
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine with MolForge

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Related Compounds

8-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003483
(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
CID 177003530
N-[(3S,4S)-3-fluorooxan-4-yl]-8-(7-oxa-1-azaspiro[3.4]octan-1-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003450
8-ethoxy-N-(oxan-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 172627612
N-[(6S)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-7-(1H-pyrazol-4-yl)-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003466
8-[3-(fluoromethyl)azetidin-1-yl]-N-propyl-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003477
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688868
4-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-fluoro-N-(trideuteriomethyl)piperidine-1-sulfonamide
CID 178128877
5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688837
6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063036
N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 178056945
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine (CID 177003670) is 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine is Nc1c(-c2cn[nH]c2)ncn2nc(N[C@H]3CCOC[C@H]3F)nc12.
What is the InChIKey of 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine?
The InChIKey is JNRDNRFCIJHYAO-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15FN8O/c14-8-5-23-2-1-9(8)19-13-20-12-10(15)11(7-3-17-18-4-7)16-6-22(12)21-13/h3-4,6,8-9H,1-2,5,15H2,(H,17,18)(H,19,21)/t8-,9+/m1/s1.
What are the key properties of 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine?
2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine has a molecular weight of 318.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine is sourced from PubChem (CID 177003670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).