4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide

C35H44F3N9O3S2 — CID 130440702

IUPAC4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCC2COC2)CC1
InChIInChI=1S/C35H44F3N9O3S2/c1-23(45-9-11-46(12-10-45)52(48,49)42-17-25-20-50-21-25)18-47-28(16-39)13-30-24(2)26(3-4-32(30)47)19-44-7-5-27(6-8-44)43-33-31-14-29(15-35(36,37)38)51-34(31)41-22-40-33/h3-4,13-14,22-23,25,27,42H,5-12,15,17-21H2,1-2H3,(H,40,41,43)
InChIKeyRSSJOOUBJLBNRS-UHFFFAOYSA-N
MW759.92 g/mol
LogP4.49
Rot. Bonds12

About 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide (PubChem CID 130440702) has the molecular formula C35H44F3N9O3S2 and a molecular weight of 759.92 g/mol. Its IUPAC name is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide
PubChem CID130440702
Molecular FormulaC35H44F3N9O3S2
Molecular Weight759.92 g/mol
Exact Mass759.30
IUPAC Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCC2COC2)CC1
InChIInChI=1S/C35H44F3N9O3S2/c1-23(45-9-11-46(12-10-45)52(48,49)42-17-25-20-50-21-25)18-47-28(16-39)13-30-24(2)26(3-4-32(30)47)19-44-7-5-27(6-8-44)43-33-31-14-29(15-35(36,37)38)51-34(31)41-22-40-33/h3-4,13-14,22-23,25,27,42H,5-12,15,17-21H2,1-2H3,(H,40,41,43)
InChIKeyRSSJOOUBJLBNRS-UHFFFAOYSA-N
XLogP4.49
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide?
The IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide (CID 130440702) is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCC2COC2)CC1.
What is the InChIKey of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide?
The InChIKey is RSSJOOUBJLBNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N9O3S2/c1-23(45-9-11-46(12-10-45)52(48,49)42-17-25-20-50-21-25)18-47-28(16-39)13-30-24(2)26(3-4-32(30)47)19-44-7-5-27(6-8-44)43-33-31-14-29(15-35(36,37)38)51-34(31)41-22-40-33/h3-4,13-14,22-23,25,27,42H,5-12,15,17-21H2,1-2H3,(H,40,41,43).
What are the key properties of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide?
4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide has a molecular weight of 759.92 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-(oxetan-3-ylmethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 130440702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).