4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

C23H21F2N9 — CID 177157522

IUPAC4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(N3CC4(C3)CC4(F)F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H21F2N9/c1-33-21(29-16-5-2-14(3-6-16)17-8-9-27-20(26)30-17)31-19(32-33)15-4-7-18(28-10-15)34-12-22(13-34)11-23(22,24)25/h2-10H,11-13H2,1H3,(H2,26,27,30)(H,29,31,32)
InChIKeyLUZHZTGLSCRUKR-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.51
Rot. Bonds5

About 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (PubChem CID 177157522) has the molecular formula C23H21F2N9 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
PubChem CID177157522
Molecular FormulaC23H21F2N9
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCn1nc(-c2ccc(N3CC4(C3)CC4(F)F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H21F2N9/c1-33-21(29-16-5-2-14(3-6-16)17-8-9-27-20(26)30-17)31-19(32-33)15-4-7-18(28-10-15)34-12-22(13-34)11-23(22,24)25/h2-10H,11-13H2,1H3,(H2,26,27,30)(H,29,31,32)
InChIKeyLUZHZTGLSCRUKR-UHFFFAOYSA-N
XLogP3.51
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[4-[[5-[6-[3-(difluoromethoxymethyl)-3-fluoroazetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157044
4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157340
[1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]azetidin-3-yl]methanol
CID 177157366
1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 177157274
4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
CID 177157296
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
3-fluoro-4-[2-fluoro-4-[[2-methyl-5-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
CID 177157676
5-[6-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-3-pyridinyl]-N-[3-fluoro-4-(5-fluoro-1H-pyrazol-3-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 177157108
4-[4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]-3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 177157318
5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine
CID 177157271
3-chloro-4-[2-fluoro-4-[[5-(6-fluoro-3-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyridin-2-amine
CID 177157471
(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol
CID 177157461

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (CID 177157522) is 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is Cn1nc(-c2ccc(N3CC4(C3)CC4(F)F)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1.
What is the InChIKey of 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The InChIKey is LUZHZTGLSCRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N9/c1-33-21(29-16-5-2-14(3-6-16)17-8-9-27-20(26)30-17)31-19(32-33)15-4-7-18(28-10-15)34-12-22(13-34)11-23(22,24)25/h2-10H,11-13H2,1H3,(H2,26,27,30)(H,29,31,32).
What are the key properties of 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine has a molecular weight of 461.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[6-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 177157522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).