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

C28H33Cl2F3N6O — CID 170433832

IUPAC2-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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(Cl)c(F)c4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C28H33Cl2F3N6O/c1-15-13-38(25-23-26(36-27(30)35-25)39(17(3)34-23)14-20-5-4-8-40-20)16(2)12-37(15)24(19-10-28(32,33)11-19)18-6-7-21(29)22(31)9-18/h6-7,9,15-16,19-20,24H,4-5,8,10-14H2,1-3H3/t15-,16+,20+,24?/m1/s1
InChIKeyQBFRUFMXRBMPQZ-UTGHLTAZSA-N
MW597.51 g/mol
LogP6.45
Rot. Bonds6

About 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

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 (PubChem CID 170433832) has the molecular formula C28H33Cl2F3N6O and a molecular weight of 597.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170433832
Molecular FormulaC28H33Cl2F3N6O
Molecular Weight597.51 g/mol
Exact Mass596.20
IUPAC Name2-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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(Cl)c(F)c4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1C[C@@H]1CCCO1
InChIInChI=1S/C28H33Cl2F3N6O/c1-15-13-38(25-23-26(36-27(30)35-25)39(17(3)34-23)14-20-5-4-8-40-20)16(2)12-37(15)24(19-10-28(32,33)11-19)18-6-7-21(29)22(31)9-18/h6-7,9,15-16,19-20,24H,4-5,8,10-14H2,1-3H3/t15-,16+,20+,24?/m1/s1
InChIKeyQBFRUFMXRBMPQZ-UTGHLTAZSA-N
XLogP6.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
4-[(2S,5R)-4-[(4-bromo-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433224
4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
4-[(2S,5R)-4-[[3-chloro-4-(trifluoromethyl)phenyl]-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433371
4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433080
4-[(2S,5R)-4-[(3-bromo-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433012
7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
CID 176784498
4-[(2S,5R)-4-[(3-chloro-2,4-difluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433808
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
CID 176717048
[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(Cl)c(F)c4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1C[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is QBFRUFMXRBMPQZ-UTGHLTAZSA-N. The full InChI is InChI=1S/C28H33Cl2F3N6O/c1-15-13-38(25-23-26(36-27(30)35-25)39(17(3)34-23)14-20-5-4-8-40-20)16(2)12-37(15)24(19-10-28(32,33)11-19)18-6-7-21(29)22(31)9-18/h6-7,9,15-16,19-20,24H,4-5,8,10-14H2,1-3H3/t15-,16+,20+,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 597.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170433832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).