1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

C34H36N8O2 — CID 25195572

IUPAC1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C34H36N8O2/c43-34(36-27-9-5-2-6-10-27)37-28-13-11-26(12-14-28)31-38-32(41-19-21-44-22-20-41)30-23-35-42(33(30)39-31)29-15-17-40(18-16-29)24-25-7-3-1-4-8-25/h1-14,23,29H,15-22,24H2,(H2,36,37,43)
InChIKeyPLQOKDSGXCSTPR-UHFFFAOYSA-N
MW588.72 g/mol
LogP5.81
Rot. Bonds7

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (PubChem CID 25195572) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 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-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
PubChem CID25195572
Molecular FormulaC34H36N8O2
Molecular Weight588.72 g/mol
Exact Mass588.30
IUPAC Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C34H36N8O2/c43-34(36-27-9-5-2-6-10-27)37-28-13-11-26(12-14-28)31-38-32(41-19-21-44-22-20-41)30-23-35-42(33(30)39-31)29-15-17-40(18-16-29)24-25-7-3-1-4-8-25/h1-14,23,29H,15-22,24H2,(H2,36,37,43)
InChIKeyPLQOKDSGXCSTPR-UHFFFAOYSA-N
XLogP5.81
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenylurea?
The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (CID 25195572) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.
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-phenylurea?
The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?
The InChIKey is PLQOKDSGXCSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2/c43-34(36-27-9-5-2-6-10-27)37-28-13-11-26(12-14-28)31-38-32(41-19-21-44-22-20-41)30-23-35-42(33(30)39-31)29-15-17-40(18-16-29)24-25-7-3-1-4-8-25/h1-14,23,29H,15-22,24H2,(H2,36,37,43).
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-phenylurea?
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea has a molecular weight of 588.72 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylurea is sourced from PubChem (CID 25195572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).