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

C29H24Cl2F2N8O2 — CID 135156251

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H24Cl2F2N8O2/c30-17-5-8-20(9-6-17)41-25(21-3-1-2-4-22(21)31)39-24-26(35-16-36-27(24)41)40-13-11-18(12-14-40)37-29(42)38-19-7-10-23(34-15-19)43-28(32)33/h1-10,15-16,18,28H,11-14H2,(H2,37,38,42)
InChIKeyLTNOPYMLPTUXSM-UHFFFAOYSA-N
MW625.47 g/mol
LogP6.58
Rot. Bonds7

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea (PubChem CID 135156251) has the molecular formula C29H24Cl2F2N8O2 and a molecular weight of 625.47 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
PubChem CID135156251
Molecular FormulaC29H24Cl2F2N8O2
Molecular Weight625.47 g/mol
Exact Mass624.14
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H24Cl2F2N8O2/c30-17-5-8-20(9-6-17)41-25(21-3-1-2-4-22(21)31)39-24-26(35-16-36-27(24)41)40-13-11-18(12-14-40)37-29(42)38-19-7-10-23(34-15-19)43-28(32)33/h1-10,15-16,18,28H,11-14H2,(H2,37,38,42)
InChIKeyLTNOPYMLPTUXSM-UHFFFAOYSA-N
XLogP6.58
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.47
LogP ≤ 56.58
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-[6-(difluoromethoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea (CID 135156251) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea is O=C(Nc1ccc(OC(F)F)nc1)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-[6-(difluoromethoxy)-3-pyridinyl]urea?
The InChIKey is LTNOPYMLPTUXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F2N8O2/c30-17-5-8-20(9-6-17)41-25(21-3-1-2-4-22(21)31)39-24-26(35-16-36-27(24)41)40-13-11-18(12-14-40)37-29(42)38-19-7-10-23(34-15-19)43-28(32)33/h1-10,15-16,18,28H,11-14H2,(H2,37,38,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea has a molecular weight of 625.47 g/mol, XLogP of 6.58, 7 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-[6-(difluoromethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 135156251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).