1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

C33H39F3N8O2S2 — CID 138497708

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCS(=O)(=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H39F3N8O2S2/c1-22-23(3-4-28-26(22)15-24(18-37)44(28)10-9-41-11-13-48(45,46)14-12-41)19-42-7-5-32(20-42)6-8-43(21-32)29-27-16-25(17-33(34,35)36)47-30(27)40-31(38-2)39-29/h3-4,15-16H,5-14,17,19-21H2,1-2H3,(H,38,39,40)
InChIKeyVUYONIUZQWDPMU-UHFFFAOYSA-N
MW700.86 g/mol
LogP4.81
Rot. Bonds8

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (PubChem CID 138497708) has the molecular formula C33H39F3N8O2S2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
PubChem CID138497708
Molecular FormulaC33H39F3N8O2S2
Molecular Weight700.86 g/mol
Exact Mass700.26
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCS(=O)(=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H39F3N8O2S2/c1-22-23(3-4-28-26(22)15-24(18-37)44(28)10-9-41-11-13-48(45,46)14-12-41)19-42-7-5-32(20-42)6-8-43(21-32)29-27-16-25(17-33(34,35)36)47-30(27)40-31(38-2)39-29/h3-4,15-16H,5-14,17,19-21H2,1-2H3,(H,38,39,40)
InChIKeyVUYONIUZQWDPMU-UHFFFAOYSA-N
XLogP4.81
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile (CID 138497708) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCS(=O)(=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
The InChIKey is VUYONIUZQWDPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O2S2/c1-22-23(3-4-28-26(22)15-24(18-37)44(28)10-9-41-11-13-48(45,46)14-12-41)19-42-7-5-32(20-42)6-8-43(21-32)29-27-16-25(17-33(34,35)36)47-30(27)40-31(38-2)39-29/h3-4,15-16H,5-14,17,19-21H2,1-2H3,(H,38,39,40).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile has a molecular weight of 700.86 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 138497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).