4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

C34H40FN7O2S2 — CID 68846397

IUPAC4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(C3CNc4ccc(F)cc43)n2)cc1)N(CCN1CCCC1)C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C34H40FN7O2S2/c35-26-3-8-32-30(21-26)31(22-37-32)33-9-13-36-34(39-33)38-27-4-6-29(7-5-27)46(43,44)42(19-18-40-14-1-2-15-40)28-10-16-41(17-11-28)23-25-12-20-45-24-25/h3-9,12-13,20-21,24,28,31,37H,1-2,10-11,14-19,22-23H2,(H,36,38,39)
InChIKeySRPHADAFUOOUOI-UHFFFAOYSA-N
MW661.87 g/mol
LogP5.73
Rot. Bonds11

About 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 68846397) has the molecular formula C34H40FN7O2S2 and a molecular weight of 661.87 g/mol. Its IUPAC name is 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID68846397
Molecular FormulaC34H40FN7O2S2
Molecular Weight661.87 g/mol
Exact Mass661.27
IUPAC Name4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(C3CNc4ccc(F)cc43)n2)cc1)N(CCN1CCCC1)C1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C34H40FN7O2S2/c35-26-3-8-32-30(21-26)31(22-37-32)33-9-13-36-34(39-33)38-27-4-6-29(7-5-27)46(43,44)42(19-18-40-14-1-2-15-40)28-10-16-41(17-11-28)23-25-12-20-45-24-25/h3-9,12-13,20-21,24,28,31,37H,1-2,10-11,14-19,22-23H2,(H,36,38,39)
InChIKeySRPHADAFUOOUOI-UHFFFAOYSA-N
XLogP5.73
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 68846397) is 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is O=S(=O)(c1ccc(Nc2nccc(C3CNc4ccc(F)cc43)n2)cc1)N(CCN1CCCC1)C1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is SRPHADAFUOOUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O2S2/c35-26-3-8-32-30(21-26)31(22-37-32)33-9-13-36-34(39-33)38-27-4-6-29(7-5-27)46(43,44)42(19-18-40-14-1-2-15-40)28-10-16-41(17-11-28)23-25-12-20-45-24-25/h3-9,12-13,20-21,24,28,31,37H,1-2,10-11,14-19,22-23H2,(H,36,38,39).
What are the key properties of 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 661.87 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 68846397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).