4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C23H27FN8O — CID 134400690

IUPAC4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2cccc(F)c2)ncn1
InChIInChI=1S/C23H27FN8O/c1-33-20-11-19(25-14-26-20)30-12-15-6-7-16(13-30)21(15)27-22-28-23-31(8-3-9-32(23)29-22)18-5-2-4-17(24)10-18/h2,4-5,10-11,14-16,21H,3,6-9,12-13H2,1H3,(H,27,29)/t15-,16?,21?/m0/s1
InChIKeyBAAPNABZYAISCI-FQWCMUAHSA-N
MW450.52 g/mol
LogP3.08
Rot. Bonds5

About 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 134400690) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID134400690
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2cccc(F)c2)ncn1
InChIInChI=1S/C23H27FN8O/c1-33-20-11-19(25-14-26-20)30-12-15-6-7-16(13-30)21(15)27-22-28-23-31(8-3-9-32(23)29-22)18-5-2-4-17(24)10-18/h2,4-5,10-11,14-16,21H,3,6-9,12-13H2,1H3,(H,27,29)/t15-,16?,21?/m0/s1
InChIKeyBAAPNABZYAISCI-FQWCMUAHSA-N
XLogP3.08
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 134400690) is 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2cccc(F)c2)ncn1.
What is the InChIKey of 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is BAAPNABZYAISCI-FQWCMUAHSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-33-20-11-19(25-14-26-20)30-12-15-6-7-16(13-30)21(15)27-22-28-23-31(8-3-9-32(23)29-22)18-5-2-4-17(24)10-18/h2,4-5,10-11,14-16,21H,3,6-9,12-13H2,1H3,(H,27,29)/t15-,16?,21?/m0/s1.
What are the key properties of 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 450.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 134400690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).