2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol

C53H70ClFN8O7 — CID 177212067

IUPAC2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(CCCOCCOCCOCCN2CCN(Cc3ccc(-c4c[nH]c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)ccc1C=O.OC1CCCCC1
InChIInChI=1S/C47H58ClFN8O6.C6H12O/c1-50-46(60)44(6-3-18-58)55(2)32-38-25-34(7-12-37(38)33-59)5-4-19-61-21-23-63-24-22-62-20-17-56-13-15-57(16-14-56)31-35-8-10-36(11-9-35)42-29-51-45-43(42)30-52-47(54-45)53-41-27-39(48)26-40(49)28-41;7-6-4-2-1-3-5-6/h7-12,18,25-30,33,44H,3-6,13-17,19-24,31-32H2,1-2H3,(H,50,60)(H2,51,52,53,54);6-7H,1-5H2
InChIKeyQWROZMKIBNNHSU-UHFFFAOYSA-N
MW985.64 g/mol
LogP7.61
Rot. Bonds26

About 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol

2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol (PubChem CID 177212067) has the molecular formula C53H70ClFN8O7 and a molecular weight of 985.64 g/mol. Its IUPAC name is 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol.

Molecular Properties

Compound Name2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol
PubChem CID177212067
Molecular FormulaC53H70ClFN8O7
Molecular Weight985.64 g/mol
Exact Mass984.50
IUPAC Name2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(CCCOCCOCCOCCN2CCN(Cc3ccc(-c4c[nH]c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)ccc1C=O.OC1CCCCC1
InChIInChI=1S/C47H58ClFN8O6.C6H12O/c1-50-46(60)44(6-3-18-58)55(2)32-38-25-34(7-12-37(38)33-59)5-4-19-61-21-23-63-24-22-62-20-17-56-13-15-57(16-14-56)31-35-8-10-36(11-9-35)42-29-51-45-43(42)30-52-47(54-45)53-41-27-39(48)26-40(49)28-41;7-6-4-2-1-3-5-6/h7-12,18,25-30,33,44H,3-6,13-17,19-24,31-32H2,1-2H3,(H,50,60)(H2,51,52,53,54);6-7H,1-5H2
InChIKeyQWROZMKIBNNHSU-UHFFFAOYSA-N
XLogP7.61
TPSA174.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.64
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol?
The IUPAC name of 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol (CID 177212067) is 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol.
What is the SMILES notation for 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol?
The canonical SMILES for 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol is CNC(=O)C(CCC=O)N(C)Cc1cc(CCCOCCOCCOCCN2CCN(Cc3ccc(-c4c[nH]c5nc(Nc6cc(F)cc(Cl)c6)ncc45)cc3)CC2)ccc1C=O.OC1CCCCC1.
What is the InChIKey of 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol?
The InChIKey is QWROZMKIBNNHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58ClFN8O6.C6H12O/c1-50-46(60)44(6-3-18-58)55(2)32-38-25-34(7-12-37(38)33-59)5-4-19-61-21-23-63-24-22-62-20-17-56-13-15-57(16-14-56)31-35-8-10-36(11-9-35)42-29-51-45-43(42)30-52-47(54-45)53-41-27-39(48)26-40(49)28-41;7-6-4-2-1-3-5-6/h7-12,18,25-30,33,44H,3-6,13-17,19-24,31-32H2,1-2H3,(H,50,60)(H2,51,52,53,54);6-7H,1-5H2.
What are the key properties of 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol?
2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol has a molecular weight of 985.64 g/mol, XLogP of 7.61, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol is sourced from PubChem (CID 177212067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).