4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

C32H32ClN7O3S — CID 164629106

IUPAC4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccnc(Cl)c1
InChIInChI=1S/C32H32ClN7O3S/c1-21-16-24(4-3-12-34)17-22(2)30(21)43-31-28(25-9-13-36-29(33)18-25)19-37-32(39-31)38-26-10-14-40(15-11-26)20-23-5-7-27(8-6-23)44(35,41)42/h3-9,13,16-19,26H,10-11,14-15,20H2,1-2H3,(H2,35,41,42)(H,37,38,39)/b4-3+
InChIKeyCFXXVNWXIDSVES-ONEGZZNKSA-N
MW630.17 g/mol
LogP5.86
Rot. Bonds9

About 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 164629106) has the molecular formula C32H32ClN7O3S and a molecular weight of 630.17 g/mol. Its IUPAC name is 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
PubChem CID164629106
Molecular FormulaC32H32ClN7O3S
Molecular Weight630.17 g/mol
Exact Mass629.20
IUPAC Name4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccnc(Cl)c1
InChIInChI=1S/C32H32ClN7O3S/c1-21-16-24(4-3-12-34)17-22(2)30(21)43-31-28(25-9-13-36-29(33)18-25)19-37-32(39-31)38-26-10-14-40(15-11-26)20-23-5-7-27(8-6-23)44(35,41)42/h3-9,13,16-19,26H,10-11,14-15,20H2,1-2H3,(H2,35,41,42)(H,37,38,39)/b4-3+
InChIKeyCFXXVNWXIDSVES-ONEGZZNKSA-N
XLogP5.86
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 164629106) is 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccnc(Cl)c1.
What is the InChIKey of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
The InChIKey is CFXXVNWXIDSVES-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H32ClN7O3S/c1-21-16-24(4-3-12-34)17-22(2)30(21)43-31-28(25-9-13-36-29(33)18-25)19-37-32(39-31)38-26-10-14-40(15-11-26)20-23-5-7-27(8-6-23)44(35,41)42/h3-9,13,16-19,26H,10-11,14-15,20H2,1-2H3,(H2,35,41,42)(H,37,38,39)/b4-3+.
What are the key properties of 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?
4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 630.17 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-(2-chloro-4-pyridinyl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 164629106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).