2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide

C21H21N7O3S — CID 66898983

IUPAC2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC34CC4)cc2c1
InChIInChI=1S/C21H21N7O3S/c22-32(30,31)14-1-2-16-13(9-14)10-17(26-16)20(29)28-8-7-27(11-21(28)4-5-21)19-15-3-6-23-18(15)24-12-25-19/h1-3,6,9-10,12,26H,4-5,7-8,11H2,(H2,22,30,31)(H,23,24,25)
InChIKeySYLYEYYUYAKGJX-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.58
Rot. Bonds3

About 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide

2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide (PubChem CID 66898983) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
PubChem CID66898983
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC34CC4)cc2c1
InChIInChI=1S/C21H21N7O3S/c22-32(30,31)14-1-2-16-13(9-14)10-17(26-16)20(29)28-8-7-27(11-21(28)4-5-21)19-15-3-6-23-18(15)24-12-25-19/h1-3,6,9-10,12,26H,4-5,7-8,11H2,(H2,22,30,31)(H,23,24,25)
InChIKeySYLYEYYUYAKGJX-UHFFFAOYSA-N
XLogP1.58
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide?
The IUPAC name of 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide (CID 66898983) is 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide is NS(=O)(=O)c1ccc2[nH]c(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC34CC4)cc2c1.
What is the InChIKey of 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide?
The InChIKey is SYLYEYYUYAKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c22-32(30,31)14-1-2-16-13(9-14)10-17(26-16)20(29)28-8-7-27(11-21(28)4-5-21)19-15-3-6-23-18(15)24-12-25-19/h1-3,6,9-10,12,26H,4-5,7-8,11H2,(H2,22,30,31)(H,23,24,25).
What are the key properties of 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide?
2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide has a molecular weight of 451.51 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 66898983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).