N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C21H21F6N7O3 — CID 175890537

IUPACN-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1nc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2cc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-35-16-14(21(25,26)27)7-34-15(32-33-19(34)31-16)10-3-2-4-11(5-10)29-18-28-6-13(20(22,23)24)17(30-18)37-12-8-36-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,28,29,30)/t10-,11+/m0/s1
InChIKeyGBTZWVHYKCURBB-WDEREUQCSA-N
MW533.43 g/mol
LogP3.88
Rot. Bonds6

About N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175890537) has the molecular formula C21H21F6N7O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175890537
Molecular FormulaC21H21F6N7O3
Molecular Weight533.43 g/mol
Exact Mass533.16
IUPAC NameN-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1nc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2cc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-35-16-14(21(25,26)27)7-34-15(32-33-19(34)31-16)10-3-2-4-11(5-10)29-18-28-6-13(20(22,23)24)17(30-18)37-12-8-36-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,28,29,30)/t10-,11+/m0/s1
InChIKeyGBTZWVHYKCURBB-WDEREUQCSA-N
XLogP3.88
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175890537) is N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is COc1nc2nnc([C@H]3CCC[C@@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)C3)n2cc1C(F)(F)F.
What is the InChIKey of N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GBTZWVHYKCURBB-WDEREUQCSA-N. The full InChI is InChI=1S/C21H21F6N7O3/c1-35-16-14(21(25,26)27)7-34-15(32-33-19(34)31-16)10-3-2-4-11(5-10)29-18-28-6-13(20(22,23)24)17(30-18)37-12-8-36-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,28,29,30)/t10-,11+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 533.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[7-methoxy-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]cyclohexyl]-4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175890537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).