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

C36H46F3N9O3S2 — CID 130440505

IUPAC1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC5CC5)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C36H46F3N9O3S2/c1-22(46-12-14-47(15-13-46)53(50,51)21-24-4-5-24)19-48-27(18-40)16-28-23(2)25(6-7-30(28)48)20-45-10-8-26(9-11-45)42-33-29-17-31(32(49)36(37,38)39)52-34(29)44-35(41-3)43-33/h6-7,16-17,22,24,26,32,49H,4-5,8-15,19-21H2,1-3H3,(H2,41,42,43,44)/t22-,32?/m0/s1
InChIKeyKRPQXNXZVGBRBM-LCUARMQBSA-N
MW773.95 g/mol
LogP5.29
Rot. Bonds12

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

1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130440505) has the molecular formula C36H46F3N9O3S2 and a molecular weight of 773.95 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID130440505
Molecular FormulaC36H46F3N9O3S2
Molecular Weight773.95 g/mol
Exact Mass773.31
IUPAC Name1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC5CC5)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
InChIInChI=1S/C36H46F3N9O3S2/c1-22(46-12-14-47(15-13-46)53(50,51)21-24-4-5-24)19-48-27(18-40)16-28-23(2)25(6-7-30(28)48)20-45-10-8-26(9-11-45)42-33-29-17-31(32(49)36(37,38)39)52-34(29)44-35(41-3)43-33/h6-7,16-17,22,24,26,32,49H,4-5,8-15,19-21H2,1-3H3,(H2,41,42,43,44)/t22-,32?/m0/s1
InChIKeyKRPQXNXZVGBRBM-LCUARMQBSA-N
XLogP5.29
TPSA142.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.95
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130440505) is 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CC5CC5)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.
What is the InChIKey of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is KRPQXNXZVGBRBM-LCUARMQBSA-N. The full InChI is InChI=1S/C36H46F3N9O3S2/c1-22(46-12-14-47(15-13-46)53(50,51)21-24-4-5-24)19-48-27(18-40)16-28-23(2)25(6-7-30(28)48)20-45-10-8-26(9-11-45)42-33-29-17-31(32(49)36(37,38)39)52-34(29)44-35(41-3)43-33/h6-7,16-17,22,24,26,32,49H,4-5,8-15,19-21H2,1-3H3,(H2,41,42,43,44)/t22-,32?/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 773.95 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130440505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).