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

C27H25Cl2N9O — CID 155536354

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C27H25Cl2N9O/c1-36-15-19(14-32-36)34-27(39)33-18-10-12-37(13-11-18)25-23-26(31-16-30-25)38(20-8-6-17(28)7-9-20)24(35-23)21-4-2-3-5-22(21)29/h2-9,14-16,18H,10-13H2,1H3,(H2,33,34,39)
InChIKeyYMTNZDRYODRQOV-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.31
Rot. Bonds5

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 155536354) has the molecular formula C27H25Cl2N9O and a molecular weight of 562.47 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID155536354
Molecular FormulaC27H25Cl2N9O
Molecular Weight562.47 g/mol
Exact Mass561.16
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea
SMILESCn1cc(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C27H25Cl2N9O/c1-36-15-19(14-32-36)34-27(39)33-18-10-12-37(13-11-18)25-23-26(31-16-30-25)38(20-8-6-17(28)7-9-20)24(35-23)21-4-2-3-5-22(21)29/h2-9,14-16,18H,10-13H2,1H3,(H2,33,34,39)
InChIKeyYMTNZDRYODRQOV-UHFFFAOYSA-N
XLogP5.31
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea (CID 155536354) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea is Cn1cc(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cn1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is YMTNZDRYODRQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N9O/c1-36-15-19(14-32-36)34-27(39)33-18-10-12-37(13-11-18)25-23-26(31-16-30-25)38(20-8-6-17(28)7-9-20)24(35-23)21-4-2-3-5-22(21)29/h2-9,14-16,18H,10-13H2,1H3,(H2,33,34,39).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 562.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpyrazol-4-yl)urea is sourced from PubChem (CID 155536354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).