[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid

C39H41F3N7O6S+ — CID 162100565

IUPAC[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)Cc4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C38H39N7O3.CHF3O3S/c1-28-10-15-33(24-35(28)43-38-40-18-16-34(42-38)32-9-6-17-39-25-32)41-37(47)31-13-11-30(12-14-31)26-44-19-21-45(2,22-20-44)27-48-36(46)23-29-7-4-3-5-8-29;2-1(3,4)8(5,6)7/h3-18,24-25H,19-23,26-27H2,1-2H3,(H-,40,41,42,43,47);(H,5,6,7)/p+1
InChIKeyZEVCHRSSKIKXKU-UHFFFAOYSA-O
MW792.86 g/mol
LogP6.24
Rot. Bonds11

About [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid

[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid (PubChem CID 162100565) has the molecular formula C39H41F3N7O6S+ and a molecular weight of 792.86 g/mol. Its IUPAC name is [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid
PubChem CID162100565
Molecular FormulaC39H41F3N7O6S+
Molecular Weight792.86 g/mol
Exact Mass792.28
IUPAC Name[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)Cc4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C38H39N7O3.CHF3O3S/c1-28-10-15-33(24-35(28)43-38-40-18-16-34(42-38)32-9-6-17-39-25-32)41-37(47)31-13-11-30(12-14-31)26-44-19-21-45(2,22-20-44)27-48-36(46)23-29-7-4-3-5-8-29;2-1(3,4)8(5,6)7/h3-18,24-25H,19-23,26-27H2,1-2H3,(H-,40,41,42,43,47);(H,5,6,7)/p+1
InChIKeyZEVCHRSSKIKXKU-UHFFFAOYSA-O
XLogP6.24
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid?
The IUPAC name of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid (CID 162100565) is [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid.
What is the SMILES notation for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid?
The canonical SMILES for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid is Cc1ccc(NC(=O)c2ccc(CN3CC[N+](C)(COC(=O)Cc4ccccc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid?
The InChIKey is ZEVCHRSSKIKXKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H39N7O3.CHF3O3S/c1-28-10-15-33(24-35(28)43-38-40-18-16-34(42-38)32-9-6-17-39-25-32)41-37(47)31-13-11-30(12-14-31)26-44-19-21-45(2,22-20-44)27-48-36(46)23-29-7-4-3-5-8-29;2-1(3,4)8(5,6)7/h3-18,24-25H,19-23,26-27H2,1-2H3,(H-,40,41,42,43,47);(H,5,6,7)/p+1.
What are the key properties of [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid?
[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid has a molecular weight of 792.86 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 2-phenylacetate;trifluoromethanesulfonic acid is sourced from PubChem (CID 162100565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).