(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide

C24H26N6O5S — CID 167280910

IUPAC(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
SMILESCc1cnc(OCCOc2ncnc(NS(=O)(=O)N3CC4C[C@@H]4C3)c2-c2ccc3c(c2)OCC3)nc1
InChIInChI=1S/C24H26N6O5S/c1-15-10-25-24(26-11-15)35-7-6-34-23-21(17-3-2-16-4-5-33-20(16)9-17)22(27-14-28-23)29-36(31,32)30-12-18-8-19(18)13-30/h2-3,9-11,14,18-19H,4-8,12-13H2,1H3,(H,27,28,29)/t18-,19?/m1/s1
InChIKeyHSYWQEARIHZVFO-MRTLOADZSA-N
MW510.58 g/mol
LogP2.24
Rot. Bonds9

About (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide

(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide (PubChem CID 167280910) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide.

Molecular Properties

Compound Name(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
PubChem CID167280910
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
SMILESCc1cnc(OCCOc2ncnc(NS(=O)(=O)N3CC4C[C@@H]4C3)c2-c2ccc3c(c2)OCC3)nc1
InChIInChI=1S/C24H26N6O5S/c1-15-10-25-24(26-11-15)35-7-6-34-23-21(17-3-2-16-4-5-33-20(16)9-17)22(27-14-28-23)29-36(31,32)30-12-18-8-19(18)13-30/h2-3,9-11,14,18-19H,4-8,12-13H2,1H3,(H,27,28,29)/t18-,19?/m1/s1
InChIKeyHSYWQEARIHZVFO-MRTLOADZSA-N
XLogP2.24
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?
The IUPAC name of (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide (CID 167280910) is (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide.
What is the SMILES notation for (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?
The canonical SMILES for (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide is Cc1cnc(OCCOc2ncnc(NS(=O)(=O)N3CC4C[C@@H]4C3)c2-c2ccc3c(c2)OCC3)nc1.
What is the InChIKey of (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?
The InChIKey is HSYWQEARIHZVFO-MRTLOADZSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-15-10-25-24(26-11-15)35-7-6-34-23-21(17-3-2-16-4-5-33-20(16)9-17)22(27-14-28-23)29-36(31,32)30-12-18-8-19(18)13-30/h2-3,9-11,14,18-19H,4-8,12-13H2,1H3,(H,27,28,29)/t18-,19?/m1/s1.
What are the key properties of (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide?
(5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide has a molecular weight of 510.58 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[5-(2,3-dihydro-1-benzofuran-6-yl)-6-[2-(5-methylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide is sourced from PubChem (CID 167280910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).