1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea

C31H38N8O2 — CID 25195571

IUPAC1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C31H38N8O2/c1-22(2)33-31(40)34-25-10-8-24(9-11-25)28-35-29(38-16-18-41-19-17-38)27-20-32-39(30(27)36-28)26-12-14-37(15-13-26)21-23-6-4-3-5-7-23/h3-11,20,22,26H,12-19,21H2,1-2H3,(H2,33,34,40)
InChIKeyLEYYPJYBFZEGQD-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.70
Rot. Bonds7

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea (PubChem CID 25195571) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea
PubChem CID25195571
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C31H38N8O2/c1-22(2)33-31(40)34-25-10-8-24(9-11-25)28-35-29(38-16-18-41-19-17-38)27-20-32-39(30(27)36-28)26-12-14-37(15-13-26)21-23-6-4-3-5-7-23/h3-11,20,22,26H,12-19,21H2,1-2H3,(H2,33,34,40)
InChIKeyLEYYPJYBFZEGQD-UHFFFAOYSA-N
XLogP4.70
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.70
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-propan-2-ylurea?
The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea (CID 25195571) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea.
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-propan-2-ylurea?
The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea is CC(C)NC(=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-propan-2-ylurea?
The InChIKey is LEYYPJYBFZEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-22(2)33-31(40)34-25-10-8-24(9-11-25)28-35-29(38-16-18-41-19-17-38)27-20-32-39(30(27)36-28)26-12-14-37(15-13-26)21-23-6-4-3-5-7-23/h3-11,20,22,26H,12-19,21H2,1-2H3,(H2,33,34,40).
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-propan-2-ylurea?
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 554.70 g/mol, XLogP of 4.70, 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-propan-2-ylurea is sourced from PubChem (CID 25195571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).