N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C29H34N6O4S — CID 91540484

IUPACN-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(COC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H34N6O4S/c1-22(36)30-14-17-35(29-27-10-13-31-28(27)32-21-33-29)25-9-5-8-24(18-25)19-39-26-11-15-34(16-12-26)40(37,38)20-23-6-3-2-4-7-23/h2-10,13,18,21,26H,11-12,14-17,19-20H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyPOFMTDGXWLHYOK-UHFFFAOYSA-N
MW562.70 g/mol
LogP3.74
Rot. Bonds11

About N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91540484) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID91540484
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC NameN-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(COC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H34N6O4S/c1-22(36)30-14-17-35(29-27-10-13-31-28(27)32-21-33-29)25-9-5-8-24(18-25)19-39-26-11-15-34(16-12-26)40(37,38)20-23-6-3-2-4-7-23/h2-10,13,18,21,26H,11-12,14-17,19-20H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyPOFMTDGXWLHYOK-UHFFFAOYSA-N
XLogP3.74
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91540484) is N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(COC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is POFMTDGXWLHYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-22(36)30-14-17-35(29-27-10-13-31-28(27)32-21-33-29)25-9-5-8-24(18-25)19-39-26-11-15-34(16-12-26)40(37,38)20-23-6-3-2-4-7-23/h2-10,13,18,21,26H,11-12,14-17,19-20H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 562.70 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91540484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).