6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

C20H18N6O4S — CID 59205157

IUPAC6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESNS(=O)(=O)c1c(Nc2ccnc(Nc3ccc4cc[nH]c4c3)n2)ccc2c1OCCO2
InChIInChI=1S/C20H18N6O4S/c21-31(27,28)19-14(3-4-16-18(19)30-10-9-29-16)25-17-6-8-23-20(26-17)24-13-2-1-12-5-7-22-15(12)11-13/h1-8,11,22H,9-10H2,(H2,21,27,28)(H2,23,24,25,26)
InChIKeyHEVNWLVMDHVQCI-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.86
Rot. Bonds5

About 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (PubChem CID 59205157) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.

Molecular Properties

Compound Name6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
PubChem CID59205157
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESNS(=O)(=O)c1c(Nc2ccnc(Nc3ccc4cc[nH]c4c3)n2)ccc2c1OCCO2
InChIInChI=1S/C20H18N6O4S/c21-31(27,28)19-14(3-4-16-18(19)30-10-9-29-16)25-17-6-8-23-20(26-17)24-13-2-1-12-5-7-22-15(12)11-13/h1-8,11,22H,9-10H2,(H2,21,27,28)(H2,23,24,25,26)
InChIKeyHEVNWLVMDHVQCI-UHFFFAOYSA-N
XLogP2.86
TPSA144.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The IUPAC name of 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (CID 59205157) is 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.
What is the SMILES notation for 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The canonical SMILES for 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is NS(=O)(=O)c1c(Nc2ccnc(Nc3ccc4cc[nH]c4c3)n2)ccc2c1OCCO2.
What is the InChIKey of 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The InChIKey is HEVNWLVMDHVQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c21-31(27,28)19-14(3-4-16-18(19)30-10-9-29-16)25-17-6-8-23-20(26-17)24-13-2-1-12-5-7-22-15(12)11-13/h1-8,11,22H,9-10H2,(H2,21,27,28)(H2,23,24,25,26).
What are the key properties of 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide has a molecular weight of 438.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1H-indol-6-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is sourced from PubChem (CID 59205157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).