1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

C32H41N9O2 — CID 25195893

IUPAC1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C32H41N9O2/c1-38(2)17-14-33-32(42)35-26-10-8-25(9-11-26)29-36-30(40-18-20-43-21-19-40)28-22-34-41(31(28)37-29)27-12-15-39(16-13-27)23-24-6-4-3-5-7-24/h3-11,22,27H,12-21,23H2,1-2H3,(H2,33,35,42)
InChIKeyQFYNLFVPUYVLEM-UHFFFAOYSA-N
MW583.74 g/mol
LogP3.85
Rot. Bonds9

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 25195893) has the molecular formula C32H41N9O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID25195893
Molecular FormulaC32H41N9O2
Molecular Weight583.74 g/mol
Exact Mass583.34
IUPAC Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C32H41N9O2/c1-38(2)17-14-33-32(42)35-26-10-8-25(9-11-26)29-36-30(40-18-20-43-21-19-40)28-22-34-41(31(28)37-29)27-12-15-39(16-13-27)23-24-6-4-3-5-7-24/h3-11,22,27H,12-21,23H2,1-2H3,(H2,33,35,42)
InChIKeyQFYNLFVPUYVLEM-UHFFFAOYSA-N
XLogP3.85
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 154330418
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]phenyl]-1-(dimethylamino)urea
CID 68865981
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68640323
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68638429
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-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 44550134
1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68837498
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea
CID 68865478
3-[[4-(4-morpholin-4-yl-6-phenylpyrazolo[5,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenol
CID 141218936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 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) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is QFYNLFVPUYVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O2/c1-38(2)17-14-33-32(42)35-26-10-8-25(9-11-26)29-36-30(40-18-20-43-21-19-40)28-22-34-41(31(28)37-29)27-12-15-39(16-13-27)23-24-6-4-3-5-7-24/h3-11,22,27H,12-21,23H2,1-2H3,(H2,33,35,42).
What are the key properties of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 583.74 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 25195893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).