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

C32H31Cl2N7O — CID 71460979

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H31Cl2N7O/c1-21(2)37-31(42)39-32(22-8-4-3-5-9-22)16-18-40(19-17-32)29-27-30(36-20-35-29)41(24-14-12-23(33)13-15-24)28(38-27)25-10-6-7-11-26(25)34/h3-15,20-21H,16-19H2,1-2H3,(H2,37,39,42)
InChIKeyRCISLYYUAFRAKW-UHFFFAOYSA-N
MW600.55 g/mol
LogP6.99
Rot. Bonds6

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea (PubChem CID 71460979) has the molecular formula C32H31Cl2N7O and a molecular weight of 600.55 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
PubChem CID71460979
Molecular FormulaC32H31Cl2N7O
Molecular Weight600.55 g/mol
Exact Mass599.20
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H31Cl2N7O/c1-21(2)37-31(42)39-32(22-8-4-3-5-9-22)16-18-40(19-17-32)29-27-30(36-20-35-29)41(24-14-12-23(33)13-15-24)28(38-27)25-10-6-7-11-26(25)34/h3-15,20-21H,16-19H2,1-2H3,(H2,37,39,42)
InChIKeyRCISLYYUAFRAKW-UHFFFAOYSA-N
XLogP6.99
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea (CID 71460979) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea?
The InChIKey is RCISLYYUAFRAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N7O/c1-21(2)37-31(42)39-32(22-8-4-3-5-9-22)16-18-40(19-17-32)29-27-30(36-20-35-29)41(24-14-12-23(33)13-15-24)28(38-27)25-10-6-7-11-26(25)34/h3-15,20-21H,16-19H2,1-2H3,(H2,37,39,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 600.55 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 71460979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).