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-(benzenesulfonyl)anilino]ethanone

C27H28N6O3S — CID 171353227

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-(benzenesulfonyl)anilino]ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)c1ccccc1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIInChI=1S/C27H28N6O3S/c34-25(16-29-22-8-4-5-9-24(22)37(35,36)20-6-2-1-3-7-20)32-14-11-19-12-15-33(23(19)17-32)27-21-10-13-28-26(21)30-18-31-27/h1-10,13,18-19,23,29H,11-12,14-17H2,(H,28,30,31)/t19-,23-/m0/s1
InChIKeyRCYZLPTXMFAJEQ-CVDCTZTESA-N
MW516.63 g/mol
LogP3.33
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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]ethanone (PubChem CID 171353227) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]ethanone
PubChem CID171353227
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
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-(benzenesulfonyl)anilino]ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)c1ccccc1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIInChI=1S/C27H28N6O3S/c34-25(16-29-22-8-4-5-9-24(22)37(35,36)20-6-2-1-3-7-20)32-14-11-19-12-15-33(23(19)17-32)27-21-10-13-28-26(21)30-18-31-27/h1-10,13,18-19,23,29H,11-12,14-17H2,(H,28,30,31)/t19-,23-/m0/s1
InChIKeyRCYZLPTXMFAJEQ-CVDCTZTESA-N
XLogP3.33
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.33
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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]ethanone (CID 171353227) 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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]ethanone is O=C(CNc1ccccc1S(=O)(=O)c1ccccc1)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-(benzenesulfonyl)anilino]ethanone?
The InChIKey is RCYZLPTXMFAJEQ-CVDCTZTESA-N. The full InChI is InChI=1S/C27H28N6O3S/c34-25(16-29-22-8-4-5-9-24(22)37(35,36)20-6-2-1-3-7-20)32-14-11-19-12-15-33(23(19)17-32)27-21-10-13-28-26(21)30-18-31-27/h1-10,13,18-19,23,29H,11-12,14-17H2,(H,28,30,31)/t19-,23-/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-(benzenesulfonyl)anilino]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-(benzenesulfonyl)anilino]ethanone has a molecular weight of 516.63 g/mol, XLogP of 3.33, 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-(benzenesulfonyl)anilino]ethanone is sourced from PubChem (CID 171353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).