7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C20H20F4N6O2S — CID 15982058

IUPAC7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3N3CCSCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6S.C2HF3O2/c1-21-16-11-5-6-13(22-17(11)24-18(20)23-16)15-12(19)3-2-4-14(15)25-7-9-26-10-8-25;3-2(4,5)1(6)7/h2-6H,7-10H2,1H3,(H3,20,21,22,23,24);(H,6,7)
InChIKeyNOYIJYVHVPUBJS-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.64
Rot. Bonds3

About 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15982058) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15982058
Molecular FormulaC20H20F4N6O2S
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Name7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3N3CCSCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6S.C2HF3O2/c1-21-16-11-5-6-13(22-17(11)24-18(20)23-16)15-12(19)3-2-4-14(15)25-7-9-26-10-8-25;3-2(4,5)1(6)7/h2-6H,7-10H2,1H3,(H3,20,21,22,23,24);(H,6,7)
InChIKeyNOYIJYVHVPUBJS-UHFFFAOYSA-N
XLogP3.64
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15982058) is 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(F)cccc3N3CCSCC3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NOYIJYVHVPUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6S.C2HF3O2/c1-21-16-11-5-6-13(22-17(11)24-18(20)23-16)15-12(19)3-2-4-14(15)25-7-9-26-10-8-25;3-2(4,5)1(6)7/h2-6H,7-10H2,1H3,(H3,20,21,22,23,24);(H,6,7).
What are the key properties of 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15982058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).