2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C47H51Cl2N9O6 — CID 167091051

IUPAC2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CC(N4CC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)C4)C3)cc2C1=O
InChIInChI=1S/C47H51Cl2N9O6/c1-4-5-41(43(60)52-29-59)58-44(61)38-11-8-34(22-39(38)45(58)62)56-26-36(27-56)57-24-35(25-57)54-15-17-55(18-16-54)46-51-14-12-33(53-46)28-64-37-9-6-31(7-10-37)47(2,3)32-20-30(23-50)42(40(49)21-32)63-19-13-48/h6-12,14,20-22,29,35-36,41H,4-5,13,15-19,24-28H2,1-3H3,(H,52,59,60)
InChIKeyPSPVZCUVXHEPFL-UHFFFAOYSA-N
MW908.89 g/mol
LogP5.26
Rot. Bonds17

About 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 167091051) has the molecular formula C47H51Cl2N9O6 and a molecular weight of 908.89 g/mol. Its IUPAC name is 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
PubChem CID167091051
Molecular FormulaC47H51Cl2N9O6
Molecular Weight908.89 g/mol
Exact Mass907.33
IUPAC Name2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CC(N4CC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)C4)C3)cc2C1=O
InChIInChI=1S/C47H51Cl2N9O6/c1-4-5-41(43(60)52-29-59)58-44(61)38-11-8-34(22-39(38)45(58)62)56-26-36(27-56)57-24-35(25-57)54-15-17-55(18-16-54)46-51-14-12-33(53-46)28-64-37-9-6-31(7-10-37)47(2,3)32-20-30(23-50)42(40(49)21-32)63-19-13-48/h6-12,14,20-22,29,35-36,41H,4-5,13,15-19,24-28H2,1-3H3,(H,52,59,60)
InChIKeyPSPVZCUVXHEPFL-UHFFFAOYSA-N
XLogP5.26
TPSA164.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 167091051) is 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CC(N4CC(N5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)c(OCCCl)c(C#N)c8)cc7)n6)CC5)C4)C3)cc2C1=O.
What is the InChIKey of 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The InChIKey is PSPVZCUVXHEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51Cl2N9O6/c1-4-5-41(43(60)52-29-59)58-44(61)38-11-8-34(22-39(38)45(58)62)56-26-36(27-56)57-24-35(25-57)54-15-17-55(18-16-54)46-51-14-12-33(53-46)28-64-37-9-6-31(7-10-37)47(2,3)32-20-30(23-50)42(40(49)21-32)63-19-13-48/h6-12,14,20-22,29,35-36,41H,4-5,13,15-19,24-28H2,1-3H3,(H,52,59,60).
What are the key properties of 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 908.89 g/mol, XLogP of 5.26, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-[4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 167091051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).