4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile

C36H48F3N9O2S2 — CID 130440741

IUPAC4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H48F3N9O2S2/c1-23(2)22-52(49,50)47-14-12-46(13-15-47)24(3)20-48-28(19-40)16-30-25(4)26(6-7-32(30)48)21-45-10-8-27(9-11-45)42-33-31-17-29(18-36(37,38)39)51-34(31)44-35(41-5)43-33/h6-7,16-17,23-24,27H,8-15,18,20-22H2,1-5H3,(H2,41,42,43,44)/t24-/m0/s1
InChIKeyXLHQOQMDYFXWAS-DEOSSOPVSA-N
MW759.97 g/mol
LogP6.04
Rot. Bonds12

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

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile (PubChem CID 130440741) has the molecular formula C36H48F3N9O2S2 and a molecular weight of 759.97 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile
PubChem CID130440741
Molecular FormulaC36H48F3N9O2S2
Molecular Weight759.97 g/mol
Exact Mass759.33
IUPAC Name4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H48F3N9O2S2/c1-23(2)22-52(49,50)47-14-12-46(13-15-47)24(3)20-48-28(19-40)16-30-25(4)26(6-7-32(30)48)21-45-10-8-27(9-11-45)42-33-31-17-29(18-36(37,38)39)51-34(31)44-35(41-5)43-33/h6-7,16-17,23-24,27H,8-15,18,20-22H2,1-5H3,(H2,41,42,43,44)/t24-/m0/s1
InChIKeyXLHQOQMDYFXWAS-DEOSSOPVSA-N
XLogP6.04
TPSA122.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile (CID 130440741) is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
The InChIKey is XLHQOQMDYFXWAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H48F3N9O2S2/c1-23(2)22-52(49,50)47-14-12-46(13-15-47)24(3)20-48-28(19-40)16-30-25(4)26(6-7-32(30)48)21-45-10-8-27(9-11-45)42-33-31-17-29(18-36(37,38)39)51-34(31)44-35(41-5)43-33/h6-7,16-17,23-24,27H,8-15,18,20-22H2,1-5H3,(H2,41,42,43,44)/t24-/m0/s1.
What are the key properties of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile?
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile has a molecular weight of 759.97 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propyl]indole-2-carbonitrile is sourced from PubChem (CID 130440741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).