7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C23H24F6N6O3 — CID 15982187

IUPAC7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCCC4COC)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c1-26-18-13-8-9-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)6-3-7-16(17)30-10-4-5-12(30)11-31-2;3-2(4,5)1(6)7/h3,6-9,12H,4-5,10-11H2,1-2H3,(H3,25,26,27,28,29);(H,6,7)
InChIKeyVYTCCXXHKONQLZ-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.58
Rot. Bonds5

About 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15982187) has the molecular formula C23H24F6N6O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15982187
Molecular FormulaC23H24F6N6O3
Molecular Weight546.47 g/mol
Exact Mass546.18
IUPAC Name7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCCC4COC)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c1-26-18-13-8-9-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)6-3-7-16(17)30-10-4-5-12(30)11-31-2;3-2(4,5)1(6)7/h3,6-9,12H,4-5,10-11H2,1-2H3,(H3,25,26,27,28,29);(H,6,7)
InChIKeyVYTCCXXHKONQLZ-UHFFFAOYSA-N
XLogP4.58
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-N-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 57607037
US10927111, Example 8
CID 155262786
2-[[2-Amino-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 15982441
4-N-methyl-7-[2-morpholin-4-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15983861
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
CID 139463917
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
CID 139464171
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
CID 139464495
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464507
US11236068, Example 81a
CID 146624868
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-methyl-7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
CID 169428842
4-Methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
CID 46259348
4-N-methyl-7-[2-(methylamino)-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15981926

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15982187) is 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(N4CCCC4COC)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VYTCCXXHKONQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.C2HF3O2/c1-26-18-13-8-9-15(27-19(13)29-20(25)28-18)17-14(21(22,23)24)6-3-7-16(17)30-10-4-5-12(30)11-31-2;3-2(4,5)1(6)7/h3,6-9,12H,4-5,10-11H2,1-2H3,(H3,25,26,27,28,29);(H,6,7).
What are the key properties of 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 546.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15982187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).