1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea

C₂₈H₂₄Cl₂N₈O — CID 155537659

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea (PubChem CID 155537659) has the molecular formula C₂₈H₂₄Cl₂N₈O and a molecular weight of 559.46 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
• PubChem CID: 155537659
• Molecular Formula: C₂₈H₂₄Cl₂N₈O
• Molecular Weight: 559.46 g/mol
• Exact Mass: 558.15
• IUPAC Name: 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
• SMILES: O=C(Nc1ccccn1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H24Cl2N8O/c29-18-8-10-20(11-9-18)38-25(21-5-1-2-6-22(21)30)36-24-26(32-17-33-27(24)38)37-15-12-19(13-16-37)34-28(39)35-23-7-3-4-14-31-23/h1-11,14,17,19H,12-13,15-16H2,(H2,31,34,35,39)
• InChIKey: VWEPXZQVWUJBFB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea?

The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea (CID 155537659) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea.

What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea?

The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea is O=C(Nc1ccccn1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea?

The InChIKey is VWEPXZQVWUJBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N8O/c29-18-8-10-20(11-9-18)38-25(21-5-1-2-6-22(21)30)36-24-26(32-17-33-27(24)38)37-15-12-19(13-16-37)34-28(39)35-23-7-3-4-14-31-23/h1-11,14,17,19H,12-13,15-16H2,(H2,31,34,35,39).

What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea?

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea has a molecular weight of 559.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea is sourced from PubChem (CID 155537659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155537659 — identifiers, structure, computed properties (public domain)

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