6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C26H23F3N8O2S — CID 67162606

IUPAC6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESC[C@H](c1ccc(-n2cncn2)cc1)c1cc(-c2cccc(S(C)(=O)=O)c2)nc2c(NCC(F)(F)F)nc(N)nc12
InChIInChI=1S/C26H23F3N8O2S/c1-15(16-6-8-18(9-7-16)37-14-31-13-33-37)20-11-21(17-4-3-5-19(10-17)40(2,38)39)34-23-22(20)35-25(30)36-24(23)32-12-26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H3,30,32,35,36)/t15-/m1/s1
InChIKeyOFVRZQOHMAGSFO-OAHLLOKOSA-N
MW568.59 g/mol
LogP4.38
Rot. Bonds7

About 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162606) has the molecular formula C26H23F3N8O2S and a molecular weight of 568.59 g/mol. Its IUPAC name is 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID67162606
Molecular FormulaC26H23F3N8O2S
Molecular Weight568.59 g/mol
Exact Mass568.16
IUPAC Name6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESC[C@H](c1ccc(-n2cncn2)cc1)c1cc(-c2cccc(S(C)(=O)=O)c2)nc2c(NCC(F)(F)F)nc(N)nc12
InChIInChI=1S/C26H23F3N8O2S/c1-15(16-6-8-18(9-7-16)37-14-31-13-33-37)20-11-21(17-4-3-5-19(10-17)40(2,38)39)34-23-22(20)35-25(30)36-24(23)32-12-26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H3,30,32,35,36)/t15-/m1/s1
InChIKeyOFVRZQOHMAGSFO-OAHLLOKOSA-N
XLogP4.38
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

8-cyclopropyl-6-(3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67162293
6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67162890
6-(6-cyclobutyloxy-3-pyridinyl)-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67162757
2-N-cyclopropyl-6-(3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275364
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 8813107
6-(4-methoxy-3-methylsulfonylphenyl)-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 45108127
4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275404
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 118470503
2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 84843192
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
6-(2-cyclopropylethynyl)-8-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 67161924

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67162606) is 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is C[C@H](c1ccc(-n2cncn2)cc1)c1cc(-c2cccc(S(C)(=O)=O)c2)nc2c(NCC(F)(F)F)nc(N)nc12.
What is the InChIKey of 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is OFVRZQOHMAGSFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23F3N8O2S/c1-15(16-6-8-18(9-7-16)37-14-31-13-33-37)20-11-21(17-4-3-5-19(10-17)40(2,38)39)34-23-22(20)35-25(30)36-24(23)32-12-26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H3,30,32,35,36)/t15-/m1/s1.
What are the key properties of 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 568.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylphenyl)-8-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).