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

C34H43N9O2 — CID 25195997

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 25195997) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 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-(1-methylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• PubChem CID: 25195997
• Molecular Formula: C34H43N9O2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.35
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• SMILES: CN1CCC(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)CC1
• InChI: InChI=1S/C34H43N9O2/c1-40-15-11-28(12-16-40)37-34(44)36-27-9-7-26(8-10-27)31-38-32(42-19-21-45-22-20-42)30-23-35-43(33(30)39-31)29-13-17-41(18-14-29)24-25-5-3-2-4-6-25/h2-10,23,28-29H,11-22,24H2,1H3,(H2,36,37,44)
• InChIKey: AAHPRKDUIDQODH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)urea (CID 25195997) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)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-(1-methylpiperidin-4-yl)urea?

The InChIKey is AAHPRKDUIDQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O2/c1-40-15-11-28(12-16-40)37-34(44)36-27-9-7-26(8-10-27)31-38-32(42-19-21-45-22-20-42)30-23-35-43(33(30)39-31)29-13-17-41(18-14-29)24-25-5-3-2-4-6-25/h2-10,23,28-29H,11-22,24H2,1H3,(H2,36,37,44).

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-(1-methylpiperidin-4-yl)urea?

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 609.78 g/mol, XLogP of 4.38, 7 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-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 25195997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).