4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid

C28H30F3N7O3 — CID 44550134

IUPAC4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1
InChIInChI=1S/C26H29N7O.C2HF3O2/c1-2-4-20(5-3-1)19-31-12-8-22(9-13-31)33-26-23(18-28-33)25(32-14-16-34-17-15-32)29-24(30-26)21-6-10-27-11-7-21;3-2(4,5)1(6)7/h1-7,10-11,18,22H,8-9,12-17,19H2;(H,6,7)
InChIKeyRYPPHUFPWNVRFH-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.20
Rot. Bonds5

About 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid

4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 44550134) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID44550134
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1
InChIInChI=1S/C26H29N7O.C2HF3O2/c1-2-4-20(5-3-1)19-31-12-8-22(9-13-31)33-26-23(18-28-33)25(32-14-16-34-17-15-32)29-24(30-26)21-6-10-27-11-7-21;3-2(4,5)1(6)7/h1-7,10-11,18,22H,8-9,12-17,19H2;(H,6,7)
InChIKeyRYPPHUFPWNVRFH-UHFFFAOYSA-N
XLogP4.20
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 154330418
3-[[4-(4-morpholin-4-yl-6-phenylpyrazolo[5,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenol
CID 141218936
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
CID 68865981
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea
CID 68865478
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-methoxyethyl)urea
CID 25195789
[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 66589063
methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91519991
[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
methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91317445
[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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid (CID 44550134) is 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1.
What is the InChIKey of 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is RYPPHUFPWNVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.C2HF3O2/c1-2-4-20(5-3-1)19-31-12-8-22(9-13-31)33-26-23(18-28-33)25(32-14-16-34-17-15-32)29-24(30-26)21-6-10-27-11-7-21;3-2(4,5)1(6)7/h1-7,10-11,18,22H,8-9,12-17,19H2;(H,6,7).
What are the key properties of 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 569.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44550134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).