7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine

C28H30ClF2N7O — CID 170435072

IUPAC7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(Cl)nc3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H30ClF2N7O/c1-17-15-37(26-24-27(33-28(29)32-26)38(35-34-24)16-23-4-3-13-39-23)18(2)14-36(17)25(19-5-9-21(30)10-6-19)20-7-11-22(31)12-8-20/h5-12,17-18,23,25H,3-4,13-16H2,1-2H3/t17-,18+,23-/m1/s1
InChIKeyLTZOFQOJVMUOSG-IEGUWTFLSA-N
MW554.05 g/mol
LogP5.02
Rot. Bonds6

About 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 170435072) has the molecular formula C28H30ClF2N7O and a molecular weight of 554.05 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID170435072
Molecular FormulaC28H30ClF2N7O
Molecular Weight554.05 g/mol
Exact Mass553.22
IUPAC Name7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(Cl)nc3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H30ClF2N7O/c1-17-15-37(26-24-27(33-28(29)32-26)38(35-34-24)16-23-4-3-13-39-23)18(2)14-36(17)25(19-5-9-21(30)10-6-19)20-7-11-22(31)12-8-20/h5-12,17-18,23,25H,3-4,13-16H2,1-2H3/t17-,18+,23-/m1/s1
InChIKeyLTZOFQOJVMUOSG-IEGUWTFLSA-N
XLogP5.02
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 170433780
7-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-imine
CID 170445749
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
CID 170433786
2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
CID 170434387
2-[(2R,5S)-4-[2-chloro-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-6-yl]-2-ethyl-5-methylpiperazin-1-yl]-2,2-bis(4-fluorophenyl)ethanol
CID 170433828
1-[(R)-(4-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine
CID 861168
4-[(2S,5R)-4-[(1S)-1-(3-chloro-4-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 170433853
4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433910
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170445690
6-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-chloro-5-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170438892
1-ethyl-4-[(4-fluorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209548

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine (CID 170435072) is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine is C[C@@H]1CN(c2nc(Cl)nc3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is LTZOFQOJVMUOSG-IEGUWTFLSA-N. The full InChI is InChI=1S/C28H30ClF2N7O/c1-17-15-37(26-24-27(33-28(29)32-26)38(35-34-24)16-23-4-3-13-39-23)18(2)14-36(17)25(19-5-9-21(30)10-6-19)20-7-11-22(31)12-8-20/h5-12,17-18,23,25H,3-4,13-16H2,1-2H3/t17-,18+,23-/m1/s1.
What are the key properties of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine?
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 554.05 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 170435072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).