4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C29H35FN6O3S — CID 24993696

IUPAC4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCOCC1
InChIInChI=1S/C29H35FN6O3S/c30-23-3-8-27-22(21-23)10-16-35(27)28-9-13-31-29(33-28)32-24-4-6-26(7-5-24)40(37,38)36(25-11-19-39-20-12-25)18-17-34-14-1-2-15-34/h3-9,13,21,25H,1-2,10-12,14-20H2,(H,31,32,33)
InChIKeyHMEUFBZKHICBGY-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.32
Rot. Bonds9

About 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 24993696) has the molecular formula C29H35FN6O3S and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID24993696
Molecular FormulaC29H35FN6O3S
Molecular Weight566.70 g/mol
Exact Mass566.25
IUPAC Name4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCOCC1
InChIInChI=1S/C29H35FN6O3S/c30-23-3-8-27-22(21-23)10-16-35(27)28-9-13-31-29(33-28)32-24-4-6-26(7-5-24)40(37,38)36(25-11-19-39-20-12-25)18-17-34-14-1-2-15-34/h3-9,13,21,25H,1-2,10-12,14-20H2,(H,31,32,33)
InChIKeyHMEUFBZKHICBGY-UHFFFAOYSA-N
XLogP4.32
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 24993696) is 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCOCC1.
What is the InChIKey of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is HMEUFBZKHICBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3S/c30-23-3-8-27-22(21-23)10-16-35(27)28-9-13-31-29(33-28)32-24-4-6-26(7-5-24)40(37,38)36(25-11-19-39-20-12-25)18-17-34-14-1-2-15-34/h3-9,13,21,25H,1-2,10-12,14-20H2,(H,31,32,33).
What are the key properties of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 566.70 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 24993696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).