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

C31H34N10O2 — CID 44604824

IUPAC1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1ncc[nH]1
InChIInChI=1S/C31H34N10O2/c42-31(38-30-32-12-13-33-30)35-24-8-6-23(7-9-24)27-36-28(40-16-18-43-19-17-40)26-20-34-41(29(26)37-27)25-10-14-39(15-11-25)21-22-4-2-1-3-5-22/h1-9,12-13,20,25H,10-11,14-19,21H2,(H3,32,33,35,38,42)
InChIKeyFTALCBNCXWPPIP-UHFFFAOYSA-N
MW578.68 g/mol
LogP4.53
Rot. Bonds7

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea (PubChem CID 44604824) has the molecular formula C31H34N10O2 and a molecular weight of 578.68 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-(1H-imidazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea
PubChem CID44604824
Molecular FormulaC31H34N10O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1ncc[nH]1
InChIInChI=1S/C31H34N10O2/c42-31(38-30-32-12-13-33-30)35-24-8-6-23(7-9-24)27-36-28(40-16-18-43-19-17-40)26-20-34-41(29(26)37-27)25-10-14-39(15-11-25)21-22-4-2-1-3-5-22/h1-9,12-13,20,25H,10-11,14-19,21H2,(H3,32,33,35,38,42)
InChIKeyFTALCBNCXWPPIP-UHFFFAOYSA-N
XLogP4.53
TPSA129.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1H-imidazol-2-yl)urea?
The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea (CID 44604824) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)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-(1H-imidazol-2-yl)urea?
The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)Nc1ncc[nH]1.
What is the InChIKey of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea?
The InChIKey is FTALCBNCXWPPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O2/c42-31(38-30-32-12-13-33-30)35-24-8-6-23(7-9-24)27-36-28(40-16-18-43-19-17-40)26-20-34-41(29(26)37-27)25-10-14-39(15-11-25)21-22-4-2-1-3-5-22/h1-9,12-13,20,25H,10-11,14-19,21H2,(H3,32,33,35,38,42).
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-(1H-imidazol-2-yl)urea?
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1H-imidazol-2-yl)urea has a molecular weight of 578.68 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 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-(1H-imidazol-2-yl)urea is sourced from PubChem (CID 44604824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).