4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile

C52H47F3N8S — CID 118949684

IUPAC4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1(c2ccc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2)CC1
InChIInChI=1S/C52H47F3N8S/c1-35-36(32-62-25-21-41(22-26-62)60-48-45-28-43(29-51(53,54)55)64-49(45)59-34-58-48)17-19-46-44(35)27-42(30-56)63(46)33-50(23-24-50)40-18-20-47(57-31-40)61-52(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-20,27-28,31,34,41H,21-26,29,32-33H2,1H3,(H,57,61)(H,58,59,60)
InChIKeyOEAKHJRQPNOHBU-UHFFFAOYSA-N
MW873.07 g/mol
LogP11.54
Rot. Bonds13

About 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile (PubChem CID 118949684) has the molecular formula C52H47F3N8S and a molecular weight of 873.07 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile
PubChem CID118949684
Molecular FormulaC52H47F3N8S
Molecular Weight873.07 g/mol
Exact Mass872.36
IUPAC Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1(c2ccc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2)CC1
InChIInChI=1S/C52H47F3N8S/c1-35-36(32-62-25-21-41(22-26-62)60-48-45-28-43(29-51(53,54)55)64-49(45)59-34-58-48)17-19-46-44(35)27-42(30-56)63(46)33-50(23-24-50)40-18-20-47(57-31-40)61-52(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-20,27-28,31,34,41H,21-26,29,32-33H2,1H3,(H,57,61)(H,58,59,60)
InChIKeyOEAKHJRQPNOHBU-UHFFFAOYSA-N
XLogP11.54
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile (CID 118949684) is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1(c2ccc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2)CC1.
What is the InChIKey of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile?
The InChIKey is OEAKHJRQPNOHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47F3N8S/c1-35-36(32-62-25-21-41(22-26-62)60-48-45-28-43(29-51(53,54)55)64-49(45)59-34-58-48)17-19-46-44(35)27-42(30-56)63(46)33-50(23-24-50)40-18-20-47(57-31-40)61-52(37-11-5-2-6-12-37,38-13-7-3-8-14-38)39-15-9-4-10-16-39/h2-20,27-28,31,34,41H,21-26,29,32-33H2,1H3,(H,57,61)(H,58,59,60).
What are the key properties of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile?
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile has a molecular weight of 873.07 g/mol, XLogP of 11.54, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[[1-[6-(tritylamino)-3-pyridinyl]cyclopropyl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118949684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).