1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C32H39F3N8O3S2 — CID 130440609

IUPAC1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(CO)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H39F3N8O3S2/c1-21-22(17-40-7-5-23(6-8-40)39-30-28-14-26(15-32(33,34)35)47-31(28)38-20-37-30)3-4-29-27(21)13-24(16-36)43(29)18-25(19-44)41-9-11-42(12-10-41)48(2,45)46/h3-4,13-14,20,23,25,44H,5-12,15,17-19H2,1-2H3,(H,37,38,39)
InChIKeyANKLBUGMXZFFEL-UHFFFAOYSA-N
MW704.85 g/mol
LogP3.95
Rot. Bonds10

About 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130440609) has the molecular formula C32H39F3N8O3S2 and a molecular weight of 704.85 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID130440609
Molecular FormulaC32H39F3N8O3S2
Molecular Weight704.85 g/mol
Exact Mass704.25
IUPAC Name1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(CO)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H39F3N8O3S2/c1-21-22(17-40-7-5-23(6-8-40)39-30-28-14-26(15-32(33,34)35)47-31(28)38-20-37-30)3-4-29-27(21)13-24(16-36)43(29)18-25(19-44)41-9-11-42(12-10-41)48(2,45)46/h3-4,13-14,20,23,25,44H,5-12,15,17-19H2,1-2H3,(H,37,38,39)
InChIKeyANKLBUGMXZFFEL-UHFFFAOYSA-N
XLogP3.95
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130440609) is 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(CO)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is ANKLBUGMXZFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O3S2/c1-21-22(17-40-7-5-23(6-8-40)39-30-28-14-26(15-32(33,34)35)47-31(28)38-20-37-30)3-4-29-27(21)13-24(16-36)43(29)18-25(19-44)41-9-11-42(12-10-41)48(2,45)46/h3-4,13-14,20,23,25,44H,5-12,15,17-19H2,1-2H3,(H,37,38,39).
What are the key properties of 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 704.85 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).