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

C28H24Cl2N8O — CID 155537659

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=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)
InChIKeyVWEPXZQVWUJBFB-UHFFFAOYSA-N
MW559.46 g/mol
LogP5.97
Rot. Bonds5

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 Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
PubChem CID155537659
Molecular FormulaC28H24Cl2N8O
Molecular Weight559.46 g/mol
Exact Mass558.15
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-pyridin-2-ylurea
SMILESO=C(Nc1ccccn1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=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)
InChIKeyVWEPXZQVWUJBFB-UHFFFAOYSA-N
XLogP5.97
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).