6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C25H22F5N5O5S2 — CID 67162890

IUPAC6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Cc2cc(-c3ccc(OC(F)F)c(S(C)(=O)=O)c3)nc3c(NCC(F)(F)F)nc(N)nc23)c1
InChIInChI=1S/C25H22F5N5O5S2/c1-41(36,37)16-5-3-4-13(9-16)8-15-10-17(14-6-7-18(40-23(26)27)19(11-14)42(2,38)39)33-21-20(15)34-24(31)35-22(21)32-12-25(28,29)30/h3-7,9-11,23H,8,12H2,1-2H3,(H3,31,32,34,35)
InChIKeyOVEIQEBKFQPHRE-UHFFFAOYSA-N
MW631.61 g/mol
LogP4.25
Rot. Bonds9

About 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162890) has the molecular formula C25H22F5N5O5S2 and a molecular weight of 631.61 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID67162890
Molecular FormulaC25H22F5N5O5S2
Molecular Weight631.61 g/mol
Exact Mass631.10
IUPAC Name6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Cc2cc(-c3ccc(OC(F)F)c(S(C)(=O)=O)c3)nc3c(NCC(F)(F)F)nc(N)nc23)c1
InChIInChI=1S/C25H22F5N5O5S2/c1-41(36,37)16-5-3-4-13(9-16)8-15-10-17(14-6-7-18(40-23(26)27)19(11-14)42(2,38)39)33-21-20(15)34-24(31)35-22(21)32-12-25(28,29)30/h3-7,9-11,23H,8,12H2,1-2H3,(H3,31,32,34,35)
InChIKeyOVEIQEBKFQPHRE-UHFFFAOYSA-N
XLogP4.25
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-(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
2-N-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275512
2-N-cyclopropyl-6-(3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275364
N-[3-benzyl-4-(difluoromethoxy)phenyl]-3-methylsulfonylbenzamide
CID 24525215
2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
CID 76738433
4-[[[6-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 58275509
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methylsulfonylbenzamide
CID 24624799
[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 69319720
4-[[[6-(4-methoxy-3-methylsulfonylphenyl)-4-(2,2,2-trifluoroethylamino)-1,8-naphthyridin-2-yl]amino]methyl]benzenesulfonamide
CID 67162557
(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate
CID 25480607
2-(3-ethylphenyl)-4-methylsulfonyl-6-phenylpyridine
CID 15022626

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Cc2cc(-c3ccc(OC(F)F)c(S(C)(=O)=O)c3)nc3c(NCC(F)(F)F)nc(N)nc23)c1.
What is the InChIKey of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is OVEIQEBKFQPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O5S2/c1-41(36,37)16-5-3-4-13(9-16)8-15-10-17(14-6-7-18(40-23(26)27)19(11-14)42(2,38)39)33-21-20(15)34-24(31)35-22(21)32-12-25(28,29)30/h3-7,9-11,23H,8,12H2,1-2H3,(H3,31,32,34,35).
What are the key properties of 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 631.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)-3-methylsulfonylphenyl]-8-[(3-methylsulfonylphenyl)methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).