2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine

C37H34F6N10S — CID 91038598

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine
SMILESCN(C)c1cccc(-c2cnn3c(N(Cc4cccs4)C(C(N)c4ccnc5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cnn45)N(C)C)ccnc23)c1
InChIInChI=1S/C37H34F6N10S/c1-49(2)26-8-5-7-22(17-26)28-19-48-53-31(11-13-46-34(28)53)51(21-27-9-6-14-54-27)35(50(3)4)32(44)30-10-12-45-33-29(20-47-52(30)33)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h5-20,32,35H,21,44H2,1-4H3
InChIKeyPGJFHEVXKQEFCJ-UHFFFAOYSA-N
MW764.80 g/mol
LogP7.87
Rot. Bonds10

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine

2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine (PubChem CID 91038598) has the molecular formula C37H34F6N10S and a molecular weight of 764.80 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine
PubChem CID91038598
Molecular FormulaC37H34F6N10S
Molecular Weight764.80 g/mol
Exact Mass764.26
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine
SMILESCN(C)c1cccc(-c2cnn3c(N(Cc4cccs4)C(C(N)c4ccnc5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cnn45)N(C)C)ccnc23)c1
InChIInChI=1S/C37H34F6N10S/c1-49(2)26-8-5-7-22(17-26)28-19-48-53-31(11-13-46-34(28)53)51(21-27-9-6-14-54-27)35(50(3)4)32(44)30-10-12-45-33-29(20-47-52(30)33)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h5-20,32,35H,21,44H2,1-4H3
InChIKeyPGJFHEVXKQEFCJ-UHFFFAOYSA-N
XLogP7.87
TPSA96.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine with MolForge

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Related Compounds

1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
CID 56661878
N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 56665484
CID 71449347
CID 71449347
3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
CID 71456479

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine (CID 91038598) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine is CN(C)c1cccc(-c2cnn3c(N(Cc4cccs4)C(C(N)c4ccnc5c(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cnn45)N(C)C)ccnc23)c1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine?
The InChIKey is PGJFHEVXKQEFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6N10S/c1-49(2)26-8-5-7-22(17-26)28-19-48-53-31(11-13-46-34(28)53)51(21-27-9-6-14-54-27)35(50(3)4)32(44)30-10-12-45-33-29(20-47-52(30)33)23-15-24(36(38,39)40)18-25(16-23)37(41,42)43/h5-20,32,35H,21,44H2,1-4H3.
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine?
2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine has a molecular weight of 764.80 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N'-[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethyl-1-N'-(thiophen-2-ylmethyl)ethane-1,1,2-triamine is sourced from PubChem (CID 91038598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).