1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea

C30H34Cl2N8O — CID 155558098

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CNC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C30H34Cl2N8O/c1-38-14-10-20(11-15-38)18-33-30(41)36-22-12-16-39(17-13-22)28-26-29(35-19-34-28)40(23-8-6-21(31)7-9-23)27(37-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H2,33,36,41)
InChIKeyONQXLFNJHBKXLC-UHFFFAOYSA-N
MW593.56 g/mol
LogP5.40
Rot. Bonds6

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 155558098) has the molecular formula C30H34Cl2N8O and a molecular weight of 593.56 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID155558098
Molecular FormulaC30H34Cl2N8O
Molecular Weight593.56 g/mol
Exact Mass592.22
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CNC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C30H34Cl2N8O/c1-38-14-10-20(11-15-38)18-33-30(41)36-22-12-16-39(17-13-22)28-26-29(35-19-34-28)40(23-8-6-21(31)7-9-23)27(37-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H2,33,36,41)
InChIKeyONQXLFNJHBKXLC-UHFFFAOYSA-N
XLogP5.40
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 55.40
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-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea (CID 155558098) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CNC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is ONQXLFNJHBKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N8O/c1-38-14-10-20(11-15-38)18-33-30(41)36-22-12-16-39(17-13-22)28-26-29(35-19-34-28)40(23-8-6-21(31)7-9-23)27(37-26)24-4-2-3-5-25(24)32/h2-9,19-20,22H,10-18H2,1H3,(H2,33,36,41).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 593.56 g/mol, XLogP of 5.40, 6 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-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 155558098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).