[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

C22H19F4N5O3 — CID 68764257

IUPAC[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(F)cccc3Oc3ccccc3)nc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C22H19F4N5O3/c1-30-18(27)13-10-11-15(29-19(13)31(21(30)28)34-20(32)22(24,25)26)17-14(23)8-5-9-16(17)33-12-6-3-2-4-7-12/h2-11,18,21H,27-28H2,1H3
InChIKeyQMPNCPPKJPGJNN-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.65
Rot. Bonds4

About [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68764257) has the molecular formula C22H19F4N5O3 and a molecular weight of 477.42 g/mol. Its IUPAC name is [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68764257
Molecular FormulaC22H19F4N5O3
Molecular Weight477.42 g/mol
Exact Mass477.14
IUPAC Name[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCN1C(N)c2ccc(-c3c(F)cccc3Oc3ccccc3)nc2N(OC(=O)C(F)(F)F)C1N
InChIInChI=1S/C22H19F4N5O3/c1-30-18(27)13-10-11-15(29-19(13)31(21(30)28)34-20(32)22(24,25)26)17-14(23)8-5-9-16(17)33-12-6-3-2-4-7-12/h2-11,18,21H,27-28H2,1H3
InChIKeyQMPNCPPKJPGJNN-UHFFFAOYSA-N
XLogP3.65
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (CID 68764257) is [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is CN1C(N)c2ccc(-c3c(F)cccc3Oc3ccccc3)nc2N(OC(=O)C(F)(F)F)C1N.
What is the InChIKey of [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QMPNCPPKJPGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3/c1-30-18(27)13-10-11-15(29-19(13)31(21(30)28)34-20(32)22(24,25)26)17-14(23)8-5-9-16(17)33-12-6-3-2-4-7-12/h2-11,18,21H,27-28H2,1H3.
What are the key properties of [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 477.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diamino-7-(2-fluoro-6-phenoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68764257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).