7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C22H25F4N7O2 — CID 15982565

IUPAC7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3N3CCCC(CN)C3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN7.C2HF3O2/c1-24-18-13-7-8-15(25-19(13)27-20(23)26-18)17-14(21)5-2-6-16(17)28-9-3-4-12(10-22)11-28;3-2(4,5)1(6)7/h2,5-8,12H,3-4,9-11,22H2,1H3,(H3,23,24,25,26,27);(H,6,7)
InChIKeyHEZMJWFCNWCJRD-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.26
Rot. Bonds4

About 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15982565) has the molecular formula C22H25F4N7O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID15982565
Molecular FormulaC22H25F4N7O2
Molecular Weight495.48 g/mol
Exact Mass495.20
IUPAC Name7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(F)cccc3N3CCCC(CN)C3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN7.C2HF3O2/c1-24-18-13-7-8-15(25-19(13)27-20(23)26-18)17-14(21)5-2-6-16(17)28-9-3-4-12(10-22)11-28;3-2(4,5)1(6)7/h2,5-8,12H,3-4,9-11,22H2,1H3,(H3,23,24,25,26,27);(H,6,7)
InChIKeyHEZMJWFCNWCJRD-UHFFFAOYSA-N
XLogP3.26
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982058
2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 87566537
7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077886
3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
CID 68767098
[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate
CID 87566213
7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982190
4-N-methyl-7-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 141163361
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68766237
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586
[1-(2-fluorophenyl)azepan-3-yl]methanamine
CID 84687805
[1-[2-(aminomethyl)-3-fluorophenyl]piperidin-3-yl]methanol
CID 79516188
7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983855

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15982565) is 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(F)cccc3N3CCCC(CN)C3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is HEZMJWFCNWCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7.C2HF3O2/c1-24-18-13-7-8-15(25-19(13)27-20(23)26-18)17-14(21)5-2-6-16(17)28-9-3-4-12(10-22)11-28;3-2(4,5)1(6)7/h2,5-8,12H,3-4,9-11,22H2,1H3,(H3,23,24,25,26,27);(H,6,7).
What are the key properties of 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 495.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15982565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).