1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea

C27H22Cl2F3N9O — CID 155543396

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)[nH]n1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H22Cl2F3N9O/c28-15-5-7-17(8-6-15)41-23(18-3-1-2-4-19(18)29)37-22-24(33-14-34-25(22)41)40-11-9-16(10-12-40)35-26(42)36-21-13-20(38-39-21)27(30,31)32/h1-8,13-14,16H,9-12H2,(H3,35,36,38,39,42)
InChIKeyIFKTYDSMSGTSAK-UHFFFAOYSA-N
MW616.44 g/mol
LogP6.32
Rot. Bonds5

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea (PubChem CID 155543396) has the molecular formula C27H22Cl2F3N9O and a molecular weight of 616.44 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
PubChem CID155543396
Molecular FormulaC27H22Cl2F3N9O
Molecular Weight616.44 g/mol
Exact Mass615.13
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)[nH]n1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H22Cl2F3N9O/c28-15-5-7-17(8-6-15)41-23(18-3-1-2-4-19(18)29)37-22-24(33-14-34-25(22)41)40-11-9-16(10-12-40)35-26(42)36-21-13-20(38-39-21)27(30,31)32/h1-8,13-14,16H,9-12H2,(H3,35,36,38,39,42)
InChIKeyIFKTYDSMSGTSAK-UHFFFAOYSA-N
XLogP6.32
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.44
LogP ≤ 56.32
H-Bond Donors ≤ 53
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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea (CID 155543396) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea is O=C(Nc1cc(C(F)(F)F)[nH]n1)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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is IFKTYDSMSGTSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N9O/c28-15-5-7-17(8-6-15)41-23(18-3-1-2-4-19(18)29)37-22-24(33-14-34-25(22)41)40-11-9-16(10-12-40)35-26(42)36-21-13-20(38-39-21)27(30,31)32/h1-8,13-14,16H,9-12H2,(H3,35,36,38,39,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 616.44 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 155543396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).