2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H22F3N7O2 — CID 146650447

IUPAC2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnc(OC(F)F)c(C)c5)C4)nc3c2cc1F
InChIInChI=1S/C22H22F3N7O2/c1-11-6-13(9-27-20(11)34-21(24)25)31-5-3-4-12(10-31)18-29-19-14-7-15(23)17(33-2)8-16(14)28-22(26)32(19)30-18/h6-9,12,21H,3-5,10H2,1-2H3,(H2,26,28)/t12-/m1/s1
InChIKeyJNPGRTPTDIZDJT-GFCCVEGCSA-N
MW473.46 g/mol
LogP3.70
Rot. Bonds5

About 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146650447) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID146650447
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnc(OC(F)F)c(C)c5)C4)nc3c2cc1F
InChIInChI=1S/C22H22F3N7O2/c1-11-6-13(9-27-20(11)34-21(24)25)31-5-3-4-12(10-31)18-29-19-14-7-15(23)17(33-2)8-16(14)28-22(26)32(19)30-18/h6-9,12,21H,3-5,10H2,1-2H3,(H2,26,28)/t12-/m1/s1
InChIKeyJNPGRTPTDIZDJT-GFCCVEGCSA-N
XLogP3.70
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Related Compounds

5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one
CID 146651179
9-fluoro-8-methoxy-2-[(3R)-1-(1-propan-2-ylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146650730
2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 159673651
3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol
CID 164607515
2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one
CID 146651141
2-[(3R)-1-[5-(difluoromethoxy)-4-methyl-2-pyridinyl]piperidin-3-yl]-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 167359218
(2S,3S)-3-[4-[(3S,5R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-5-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
CID 146651123
[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[(3R)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 171652451
7-methoxy-2-[(3R)-1-phenylpiperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 155926715
2-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol
CID 146651187
5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
CID 162140130
9-fluoro-8-methoxy-2-[(3S,6R)-6-methyl-1-[1-[(1S,2S)-2-nitrosocyclopentyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146651039

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146650447) is 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnc(OC(F)F)c(C)c5)C4)nc3c2cc1F.
What is the InChIKey of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is JNPGRTPTDIZDJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-11-6-13(9-27-20(11)34-21(24)25)31-5-3-4-12(10-31)18-29-19-14-7-15(23)17(33-2)8-16(14)28-22(26)32(19)30-18/h6-9,12,21H,3-5,10H2,1-2H3,(H2,26,28)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 473.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146650447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).