6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid

C32H25Cl2F3N10O2 — CID 161206884

IUPAC6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid
SMILESCc1cnc2ccc(Cc3nc4ncnc(Cl)c4[nH]3)cc2c1.Nc1ncnc(Cl)c1N.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C16H12ClN5.C12H8F3NO2.C4H5ClN4/c1-9-4-11-5-10(2-3-12(11)18-7-9)6-13-21-14-15(17)19-8-20-16(14)22-13;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;5-3-2(6)4(7)9-1-8-3/h2-5,7-8H,6H2,1H3,(H,19,20,21,22);1-3,5-6H,4H2,(H,17,18);1H,6H2,(H2,7,8,9)
InChIKeyUVSHNCUTMMHAMO-UHFFFAOYSA-N
MW709.52 g/mol
LogP6.63
Rot. Bonds4

About 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid

6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid (PubChem CID 161206884) has the molecular formula C32H25Cl2F3N10O2 and a molecular weight of 709.52 g/mol. Its IUPAC name is 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid
PubChem CID161206884
Molecular FormulaC32H25Cl2F3N10O2
Molecular Weight709.52 g/mol
Exact Mass708.15
IUPAC Name6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid
SMILESCc1cnc2ccc(Cc3nc4ncnc(Cl)c4[nH]3)cc2c1.Nc1ncnc(Cl)c1N.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1
InChIInChI=1S/C16H12ClN5.C12H8F3NO2.C4H5ClN4/c1-9-4-11-5-10(2-3-12(11)18-7-9)6-13-21-14-15(17)19-8-20-16(14)22-13;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;5-3-2(6)4(7)9-1-8-3/h2-5,7-8H,6H2,1H3,(H,19,20,21,22);1-3,5-6H,4H2,(H,17,18);1H,6H2,(H2,7,8,9)
InChIKeyUVSHNCUTMMHAMO-UHFFFAOYSA-N
XLogP6.63
TPSA195.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.52
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401914
(2S,3S)-3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155538538
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155543036
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155544800
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228760
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136851
2-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid
CID 142287836
(2S,3S)-3-[[2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401964
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146459028
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146505105
(2R,3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-pyridin-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175888217
[[9-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl 2-(2-chlorophenyl)acetate
CID 176591428

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid?
The IUPAC name of 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid (CID 161206884) is 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid.
What is the SMILES notation for 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid?
The canonical SMILES for 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid is Cc1cnc2ccc(Cc3nc4ncnc(Cl)c4[nH]3)cc2c1.Nc1ncnc(Cl)c1N.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1.
What is the InChIKey of 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid?
The InChIKey is UVSHNCUTMMHAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5.C12H8F3NO2.C4H5ClN4/c1-9-4-11-5-10(2-3-12(11)18-7-9)6-13-21-14-15(17)19-8-20-16(14)22-13;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;5-3-2(6)4(7)9-1-8-3/h2-5,7-8H,6H2,1H3,(H,19,20,21,22);1-3,5-6H,4H2,(H,17,18);1H,6H2,(H2,7,8,9).
What are the key properties of 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid?
6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid has a molecular weight of 709.52 g/mol, XLogP of 6.63, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-7H-purin-8-yl)methyl]-3-methylquinoline;6-chloropyrimidine-4,5-diamine;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid is sourced from PubChem (CID 161206884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).