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

C29H36FN7O2S — CID 68700582

IUPAC4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCNCC1
InChIInChI=1S/C29H36FN7O2S/c30-23-3-8-27-22(21-23)12-18-36(27)28-11-15-32-29(34-28)33-24-4-6-26(7-5-24)40(38,39)37(25-9-13-31-14-10-25)20-19-35-16-1-2-17-35/h3-8,11,15,21,25,31H,1-2,9-10,12-14,16-20H2,(H,32,33,34)
InChIKeyKFJJPOOUTHHDJC-UHFFFAOYSA-N
MW565.72 g/mol
LogP3.89
Rot. Bonds9

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

4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 68700582) has the molecular formula C29H36FN7O2S and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-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-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID68700582
Molecular FormulaC29H36FN7O2S
Molecular Weight565.72 g/mol
Exact Mass565.26
IUPAC Name4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCNCC1
InChIInChI=1S/C29H36FN7O2S/c30-23-3-8-27-22(21-23)12-18-36(27)28-11-15-32-29(34-28)33-24-4-6-26(7-5-24)40(38,39)37(25-9-13-31-14-10-25)20-19-35-16-1-2-17-35/h3-8,11,15,21,25,31H,1-2,9-10,12-14,16-20H2,(H,32,33,34)
InChIKeyKFJJPOOUTHHDJC-UHFFFAOYSA-N
XLogP3.89
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-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-piperidin-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-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 68700582) is 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-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-piperidin-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-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCNCC1.
What is the InChIKey of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is KFJJPOOUTHHDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O2S/c30-23-3-8-27-22(21-23)12-18-36(27)28-11-15-32-29(34-28)33-24-4-6-26(7-5-24)40(38,39)37(25-9-13-31-14-10-25)20-19-35-16-1-2-17-35/h3-8,11,15,21,25,31H,1-2,9-10,12-14,16-20H2,(H,32,33,34).
What are the key properties of 4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[4-(5-fluoro-2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 565.72 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 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-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 68700582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).