N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C25H25F3N8O3 — CID 175890934

IUPACN-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ncc(-c2ccc3nnc([C@H]4CCC[C@@H](Nc5ncc(C(F)(F)F)c(OC6COC6)n5)C4)n3c2)cn1
InChIInChI=1S/C25H25F3N8O3/c1-37-24-30-8-16(9-31-24)15-5-6-20-34-35-21(36(20)11-15)14-3-2-4-17(7-14)32-23-29-10-19(25(26,27)28)22(33-23)39-18-12-38-13-18/h5-6,8-11,14,17-18H,2-4,7,12-13H2,1H3,(H,29,32,33)/t14-,17+/m0/s1
InChIKeyNBXLOZKXDKVDNO-WMLDXEAASA-N
MW542.52 g/mol
LogP3.92
Rot. Bonds7

About N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175890934) has the molecular formula C25H25F3N8O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175890934
Molecular FormulaC25H25F3N8O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC NameN-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ncc(-c2ccc3nnc([C@H]4CCC[C@@H](Nc5ncc(C(F)(F)F)c(OC6COC6)n5)C4)n3c2)cn1
InChIInChI=1S/C25H25F3N8O3/c1-37-24-30-8-16(9-31-24)15-5-6-20-34-35-21(36(20)11-15)14-3-2-4-17(7-14)32-23-29-10-19(25(26,27)28)22(33-23)39-18-12-38-13-18/h5-6,8-11,14,17-18H,2-4,7,12-13H2,1H3,(H,29,32,33)/t14-,17+/m0/s1
InChIKeyNBXLOZKXDKVDNO-WMLDXEAASA-N
XLogP3.92
TPSA121.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175890934) is N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is COc1ncc(-c2ccc3nnc([C@H]4CCC[C@@H](Nc5ncc(C(F)(F)F)c(OC6COC6)n5)C4)n3c2)cn1.
What is the InChIKey of N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NBXLOZKXDKVDNO-WMLDXEAASA-N. The full InChI is InChI=1S/C25H25F3N8O3/c1-37-24-30-8-16(9-31-24)15-5-6-20-34-35-21(36(20)11-15)14-3-2-4-17(7-14)32-23-29-10-19(25(26,27)28)22(33-23)39-18-12-38-13-18/h5-6,8-11,14,17-18H,2-4,7,12-13H2,1H3,(H,29,32,33)/t14-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 542.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[6-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175890934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).