2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine

C23H29Cl2FN6 — CID 170615368

IUPAC2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4)C(C)C)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C23H29Cl2FN6/c1-12(2)20(16-7-8-18(26)17(24)9-16)31-10-14(4)32(11-13(31)3)22-19-21(28-23(25)29-22)30(6)15(5)27-19/h7-9,12-14,20H,10-11H2,1-6H3/t13-,14?,20?/m1/s1
InChIKeyBPWINVGJYPOZQP-WCGZIJFHSA-N
MW479.43 g/mol
LogP5.41
Rot. Bonds4

About 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine

2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine (PubChem CID 170615368) has the molecular formula C23H29Cl2FN6 and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine.

Molecular Properties

Compound Name2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
PubChem CID170615368
Molecular FormulaC23H29Cl2FN6
Molecular Weight479.43 g/mol
Exact Mass478.18
IUPAC Name2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4)C(C)C)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C23H29Cl2FN6/c1-12(2)20(16-7-8-18(26)17(24)9-16)31-10-14(4)32(11-13(31)3)22-19-21(28-23(25)29-22)30(6)15(5)27-19/h7-9,12-14,20H,10-11H2,1-6H3/t13-,14?,20?/m1/s1
InChIKeyBPWINVGJYPOZQP-WCGZIJFHSA-N
XLogP5.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
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
6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
CID 170615267
2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615361
2-chloro-6-[(2S,5R)-4-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-7H-purine
CID 170433217
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
6-[(2S,5R)-2,5-dimethyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3,8,9-trimethylpurin-2-one;oxolane
CID 176717077
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
4-[(2S,5R)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433298
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-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
CID 170433786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine?
The IUPAC name of 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine (CID 170615368) is 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine.
What is the SMILES notation for 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine?
The canonical SMILES for 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4)C(C)C)CC3C)nc(Cl)nc2n1C.
What is the InChIKey of 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine?
The InChIKey is BPWINVGJYPOZQP-WCGZIJFHSA-N. The full InChI is InChI=1S/C23H29Cl2FN6/c1-12(2)20(16-7-8-18(26)17(24)9-16)31-10-14(4)32(11-13(31)3)22-19-21(28-23(25)29-22)30(6)15(5)27-19/h7-9,12-14,20H,10-11H2,1-6H3/t13-,14?,20?/m1/s1.
What are the key properties of 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine?
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine has a molecular weight of 479.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine is sourced from PubChem (CID 170615368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).