dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium

C30H33F3N8O+2 — CID 24916796

IUPACdimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium
SMILESCc1ccc(NC(=O)c2ccc(C[NH+]3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/p+2/t24-/m0/s1
InChIKeyZGBAJMQHJDFTQJ-DEOSSOPVSA-P
MW578.64 g/mol
LogP2.56
Rot. Bonds8

About dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium

dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium (PubChem CID 24916796) has the molecular formula C30H33F3N8O+2 and a molecular weight of 578.64 g/mol. Its IUPAC name is dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium.

Molecular Properties

Compound Namedimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium
PubChem CID24916796
Molecular FormulaC30H33F3N8O+2
Molecular Weight578.64 g/mol
Exact Mass578.27
IUPAC Namedimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium
SMILESCc1ccc(NC(=O)c2ccc(C[NH+]3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/p+2/t24-/m0/s1
InChIKeyZGBAJMQHJDFTQJ-DEOSSOPVSA-P
XLogP2.56
TPSA101.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium?
The IUPAC name of dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium (CID 24916796) is dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium.
What is the SMILES notation for dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium?
The canonical SMILES for dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium is Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[C@H]([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium?
The InChIKey is ZGBAJMQHJDFTQJ-DEOSSOPVSA-P. The full InChI is InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/p+2/t24-/m0/s1.
What are the key properties of dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium?
dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium has a molecular weight of 578.64 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3S)-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-3-yl]azanium is sourced from PubChem (CID 24916796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).