4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile

C48H43F3N8S — CID 146636249

IUPAC4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
SMILESCc1c(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H43F3N8S/c1-32-34(28-53-38-19-20-39(22-38)57(2)45-43-24-41(25-47(49,50)51)60-46(43)55-31-54-45)18-21-44-42(32)23-40(26-52)58(44)29-33-27-56-59(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-18,21,23-24,27,30-31,38-39,53H,19-20,22,25,28-29H2,1-2H3/t38-,39+/m0/s1
InChIKeyNFZILHHPMDATQQ-ZESVVUHVSA-N
MW820.99 g/mol
LogP10.16
Rot. Bonds12

About 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile

4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (PubChem CID 146636249) has the molecular formula C48H43F3N8S and a molecular weight of 820.99 g/mol. Its IUPAC name is 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
PubChem CID146636249
Molecular FormulaC48H43F3N8S
Molecular Weight820.99 g/mol
Exact Mass820.33
IUPAC Name4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile
SMILESCc1c(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H43F3N8S/c1-32-34(28-53-38-19-20-39(22-38)57(2)45-43-24-41(25-47(49,50)51)60-46(43)55-31-54-45)18-21-44-42(32)23-40(26-52)58(44)29-33-27-56-59(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-18,21,23-24,27,30-31,38-39,53H,19-20,22,25,28-29H2,1-2H3/t38-,39+/m0/s1
InChIKeyNFZILHHPMDATQQ-ZESVVUHVSA-N
XLogP10.16
TPSA87.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile (CID 146636249) is 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is Cc1c(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)ccc2c1cc(C#N)n2Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?
The InChIKey is NFZILHHPMDATQQ-ZESVVUHVSA-N. The full InChI is InChI=1S/C48H43F3N8S/c1-32-34(28-53-38-19-20-39(22-38)57(2)45-43-24-41(25-47(49,50)51)60-46(43)55-31-54-45)18-21-44-42(32)23-40(26-52)58(44)29-33-27-56-59(30-33)48(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-18,21,23-24,27,30-31,38-39,53H,19-20,22,25,28-29H2,1-2H3/t38-,39+/m0/s1.
What are the key properties of 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile?
4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile has a molecular weight of 820.99 g/mol, XLogP of 10.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]-1-[(1-tritylpyrazol-4-yl)methyl]indole-2-carbonitrile is sourced from PubChem (CID 146636249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).