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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile

C36H45F3N8O2S2 — CID 138497565

IUPAC4-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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-28(8-12-45)51(4,48)49)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)50-33(30)43-34(41-3)42-32/h5-6,15-16,23,28H,7-14,17,19-22H2,1-4H3,(H,41,42,43)/t23-,35?/m0/s1
InChIKeyICJRHPAULZZIHM-MYJVBWMHSA-N
MW742.94 g/mol
LogP5.97
Rot. Bonds9

About 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile

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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 138497565) has the molecular formula C36H45F3N8O2S2 and a molecular weight of 742.94 g/mol. Its IUPAC name is 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile
PubChem CID138497565
Molecular FormulaC36H45F3N8O2S2
Molecular Weight742.94 g/mol
Exact Mass742.31
IUPAC Name4-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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-28(8-12-45)51(4,48)49)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)50-33(30)43-34(41-3)42-32/h5-6,15-16,23,28H,7-14,17,19-22H2,1-4H3,(H,41,42,43)/t23-,35?/m0/s1
InChIKeyICJRHPAULZZIHM-MYJVBWMHSA-N
XLogP5.97
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile?
The IUPAC name of 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile (CID 138497565) is 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile.
What is the SMILES notation for 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile?
The canonical SMILES for 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile?
The InChIKey is ICJRHPAULZZIHM-MYJVBWMHSA-N. The full InChI is InChI=1S/C36H45F3N8O2S2/c1-23(45-11-7-28(8-12-45)51(4,48)49)19-47-26(18-40)15-29-24(2)25(5-6-31(29)47)20-44-13-9-35(21-44)10-14-46(22-35)32-30-16-27(17-36(37,38)39)50-33(30)43-34(41-3)42-32/h5-6,15-16,23,28H,7-14,17,19-22H2,1-4H3,(H,41,42,43)/t23-,35?/m0/s1.
What are the key properties of 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile?
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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 742.94 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 138497565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).