[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid

C23H24F3N7O4 — CID 87647347

IUPAC[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)C(F)(F)F)CC4)c3n2)cc1
InChIInChI=1S/C23H24F3N7O4/c24-23(25,26)21(34)32-7-5-16(6-8-32)33-20-17(13-27-33)19(31-9-11-37-12-10-31)29-18(30-20)14-1-3-15(4-2-14)28-22(35)36/h1-4,13,16,28H,5-12H2,(H,35,36)
InChIKeyMXOILKDGPGOWAN-UHFFFAOYSA-N
MW519.48 g/mol
LogP3.15
Rot. Bonds4

About [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid

[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid (PubChem CID 87647347) has the molecular formula C23H24F3N7O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
PubChem CID87647347
Molecular FormulaC23H24F3N7O4
Molecular Weight519.48 g/mol
Exact Mass519.18
IUPAC Name[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)C(F)(F)F)CC4)c3n2)cc1
InChIInChI=1S/C23H24F3N7O4/c24-23(25,26)21(34)32-7-5-16(6-8-32)33-20-17(13-27-33)19(31-9-11-37-12-10-31)29-18(30-20)14-1-3-15(4-2-14)28-22(35)36/h1-4,13,16,28H,5-12H2,(H,35,36)
InChIKeyMXOILKDGPGOWAN-UHFFFAOYSA-N
XLogP3.15
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 68866313
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060
4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866728
methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
methyl 4-[6-[4-[(4-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866660
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 69272280
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90953115
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
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The IUPAC name of [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) is [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)C(F)(F)F)CC4)c3n2)cc1.
What is the InChIKey of [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The InChIKey is MXOILKDGPGOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O4/c24-23(25,26)21(34)32-7-5-16(6-8-32)33-20-17(13-27-33)19(31-9-11-37-12-10-31)29-18(30-20)14-1-3-15(4-2-14)28-22(35)36/h1-4,13,16,28H,5-12H2,(H,35,36).
What are the key properties of [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid has a molecular weight of 519.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid is sourced from PubChem (CID 87647347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).