1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid

C31H31F3N8O5 — CID 68948103

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O3.C2HF3O2/c1-30-29(39)33-22-6-4-20(5-7-22)26-34-25(19-10-15-40-16-11-19)24-18-32-37(27(24)35-26)23-8-13-36(14-9-23)28(38)21-3-2-12-31-17-21;3-2(4,5)1(6)7/h2-7,10,12,17-18,23H,8-9,11,13-16H2,1H3,(H2,30,33,39);(H,6,7)
InChIKeyNCFVIOQBWYSRDF-UHFFFAOYSA-N
MW652.63 g/mol
LogP4.55
Rot. Bonds5

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 68948103) has the molecular formula C31H31F3N8O5 and a molecular weight of 652.63 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
PubChem CID68948103
Molecular FormulaC31H31F3N8O5
Molecular Weight652.63 g/mol
Exact Mass652.24
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N8O3.C2HF3O2/c1-30-29(39)33-22-6-4-20(5-7-22)26-34-25(19-10-15-40-16-11-19)24-18-32-37(27(24)35-26)23-8-13-36(14-9-23)28(38)21-3-2-12-31-17-21;3-2(4,5)1(6)7/h2-7,10,12,17-18,23H,8-9,11,13-16H2,1H3,(H2,30,33,39);(H,6,7)
InChIKeyNCFVIOQBWYSRDF-UHFFFAOYSA-N
XLogP4.55
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.63
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68866595
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
[4-[6-(6-amino-3-pyridinyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 69269663
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
CID 69274018
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 87647347
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69274091
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445
1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 58491949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid (CID 68948103) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid is CNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is NCFVIOQBWYSRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3.C2HF3O2/c1-30-29(39)33-22-6-4-20(5-7-22)26-34-25(19-10-15-40-16-11-19)24-18-32-37(27(24)35-26)23-8-13-36(14-9-23)28(38)21-3-2-12-31-17-21;3-2(4,5)1(6)7/h2-7,10,12,17-18,23H,8-9,11,13-16H2,1H3,(H2,30,33,39);(H,6,7).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 652.63 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68948103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).