1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone

C26H33N7O3S — CID 171346473

IUPAC1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIInChI=1S/C26H33N7O3S/c34-24(16-28-21-6-2-3-7-23(21)37(35,36)32-12-4-1-5-13-32)31-14-9-19-10-15-33(22(19)17-31)26-20-8-11-27-25(20)29-18-30-26/h2-3,6-8,11,18-19,22,28H,1,4-5,9-10,12-17H2,(H,27,29,30)/t19-,22-/m0/s1
InChIKeyXMOLCISGFGUQQW-UGKGYDQZSA-N
MW523.66 g/mol
LogP2.67
Rot. Bonds6

About 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone

1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone (PubChem CID 171346473) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
PubChem CID171346473
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIInChI=1S/C26H33N7O3S/c34-24(16-28-21-6-2-3-7-23(21)37(35,36)32-12-4-1-5-13-32)31-14-9-19-10-15-33(22(19)17-31)26-20-8-11-27-25(20)29-18-30-26/h2-3,6-8,11,18-19,22,28H,1,4-5,9-10,12-17H2,(H,27,29,30)/t19-,22-/m0/s1
InChIKeyXMOLCISGFGUQQW-UGKGYDQZSA-N
XLogP2.67
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?
The IUPAC name of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone (CID 171346473) is 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?
The canonical SMILES for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone is O=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?
The InChIKey is XMOLCISGFGUQQW-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H33N7O3S/c34-24(16-28-21-6-2-3-7-23(21)37(35,36)32-12-4-1-5-13-32)31-14-9-19-10-15-33(22(19)17-31)26-20-8-11-27-25(20)29-18-30-26/h2-3,6-8,11,18-19,22,28H,1,4-5,9-10,12-17H2,(H,27,29,30)/t19-,22-/m0/s1.
What are the key properties of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone?
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone has a molecular weight of 523.66 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone is sourced from PubChem (CID 171346473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).