2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C25H22F5N5O3S — CID 58275440

IUPAC2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2ccc3nc(NC(C)c4cc(F)cc(F)c4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H22F5N5O3S/c1-13(15-8-16(26)11-17(27)9-15)32-24-34-19-6-5-18(33-22(19)23(35-24)31-12-25(28,29)30)14-4-7-20(38-2)21(10-14)39(3,36)37/h4-11,13H,12H2,1-3H3,(H2,31,32,34,35)
InChIKeyKIPAFDYNAPNJGA-UHFFFAOYSA-N
MW567.54 g/mol
LogP5.53
Rot. Bonds8

About 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275440) has the molecular formula C25H22F5N5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID58275440
Molecular FormulaC25H22F5N5O3S
Molecular Weight567.54 g/mol
Exact Mass567.14
IUPAC Name2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2ccc3nc(NC(C)c4cc(F)cc(F)c4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H22F5N5O3S/c1-13(15-8-16(26)11-17(27)9-15)32-24-34-19-6-5-18(33-22(19)23(35-24)31-12-25(28,29)30)14-4-7-20(38-2)21(10-14)39(3,36)37/h4-11,13H,12H2,1-3H3,(H2,31,32,34,35)
InChIKeyKIPAFDYNAPNJGA-UHFFFAOYSA-N
XLogP5.53
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275440) is 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is COc1ccc(-c2ccc3nc(NC(C)c4cc(F)cc(F)c4)nc(NCC(F)(F)F)c3n2)cc1S(C)(=O)=O.
What is the InChIKey of 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KIPAFDYNAPNJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3S/c1-13(15-8-16(26)11-17(27)9-15)32-24-34-19-6-5-18(33-22(19)23(35-24)31-12-25(28,29)30)14-4-7-20(38-2)21(10-14)39(3,36)37/h4-11,13H,12H2,1-3H3,(H2,31,32,34,35).
What are the key properties of 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 567.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3,5-difluorophenyl)ethyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58275440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).