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

C19H21F4N5O3 — CID 68765799

IUPAC[2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C19H21F4N5O3/c1-3-9-30-13-6-4-5-11(20)14(13)12-8-7-10-15(24)27(2)18(25)28(16(10)26-12)31-17(29)19(21,22)23/h4-8,15,18H,3,9,24-25H2,1-2H3
InChIKeyZGLDKCHFYUDSRJ-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.65
Rot. Bonds5

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

[2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68765799) has the molecular formula C19H21F4N5O3 and a molecular weight of 443.40 g/mol. Its IUPAC name is [2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-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-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID68765799
Molecular FormulaC19H21F4N5O3
Molecular Weight443.40 g/mol
Exact Mass443.16
IUPAC Name[2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N
InChIInChI=1S/C19H21F4N5O3/c1-3-9-30-13-6-4-5-11(20)14(13)12-8-7-10-15(24)27(2)18(25)28(16(10)26-12)31-17(29)19(21,22)23/h4-8,15,18H,3,9,24-25H2,1-2H3
InChIKeyZGLDKCHFYUDSRJ-UHFFFAOYSA-N
XLogP2.65
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.65
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-propoxyphenyl)-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-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (CID 68765799) is [2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-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-propoxyphenyl)-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-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is CCCOc1cccc(F)c1-c1ccc2c(n1)N(OC(=O)C(F)(F)F)C(N)N(C)C2N.
What is the InChIKey of [2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZGLDKCHFYUDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O3/c1-3-9-30-13-6-4-5-11(20)14(13)12-8-7-10-15(24)27(2)18(25)28(16(10)26-12)31-17(29)19(21,22)23/h4-8,15,18H,3,9,24-25H2,1-2H3.
What are the key properties of [2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?
[2,4-diamino-7-(2-fluoro-6-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 443.40 g/mol, XLogP of 2.65, 5 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-propoxyphenyl)-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68765799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).