4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

C29H37F3N8O — CID 170433190

IUPAC4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)F)c(F)c4)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H37F3N8O/c1-16(2)25(20-8-9-22(26(31)32)23(30)11-20)37-12-18(4)38(13-17(37)3)27-24-28(40-15-33-36-29(40)35-27)39(19(5)34-24)14-21-7-6-10-41-21/h8-9,11,15-18,21,25-26H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25?/m1/s1
InChIKeyBKRQLVPXCYWRDD-INRZHKRWSA-N
MW570.66 g/mol
LogP5.33
Rot. Bonds7

About 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433190) has the molecular formula C29H37F3N8O and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

Compound Name4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433190
Molecular FormulaC29H37F3N8O
Molecular Weight570.66 g/mol
Exact Mass570.30
IUPAC Name4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)F)c(F)c4)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H37F3N8O/c1-16(2)25(20-8-9-22(26(31)32)23(30)11-20)37-12-18(4)38(13-17(37)3)27-24-28(40-15-33-36-29(40)35-27)39(19(5)34-24)14-21-7-6-10-41-21/h8-9,11,15-18,21,25-26H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25?/m1/s1
InChIKeyBKRQLVPXCYWRDD-INRZHKRWSA-N
XLogP5.33
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The IUPAC name of 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433190) is 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.
What is the SMILES notation for 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The canonical SMILES for 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)F)c(F)c4)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.
What is the InChIKey of 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is BKRQLVPXCYWRDD-INRZHKRWSA-N. The full InChI is InChI=1S/C29H37F3N8O/c1-16(2)25(20-8-9-22(26(31)32)23(30)11-20)37-12-18(4)38(13-17(37)3)27-24-28(40-15-33-36-29(40)35-27)39(19(5)34-24)14-21-7-6-10-41-21/h8-9,11,15-18,21,25-26H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25?/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 570.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[1-[4-(difluoromethyl)-3-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).