3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H30F3N9O — CID 155033751

IUPAC3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNCCNCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc(Nc4cnn(CC#N)c4C)nc3)c2)cc1C(F)(F)F
InChIInChI=1S/C31H30F3N9O/c1-20-4-6-24(29(44)41-26-9-8-25(18-37-12-11-36-3)27(15-26)31(32,33)34)14-23(20)7-5-22-16-38-30(39-17-22)42-28-19-40-43(13-10-35)21(28)2/h4,6,8-9,14-17,19,36-37H,11-13,18H2,1-3H3,(H,41,44)(H,38,39,42)
InChIKeyWWQBAKFOTZAVPK-UHFFFAOYSA-N
MW601.64 g/mol
LogP4.54
Rot. Bonds10

About 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155033751) has the molecular formula C31H30F3N9O and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID155033751
Molecular FormulaC31H30F3N9O
Molecular Weight601.64 g/mol
Exact Mass601.25
IUPAC Name3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCNCCNCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc(Nc4cnn(CC#N)c4C)nc3)c2)cc1C(F)(F)F
InChIInChI=1S/C31H30F3N9O/c1-20-4-6-24(29(44)41-26-9-8-25(18-37-12-11-36-3)27(15-26)31(32,33)34)14-23(20)7-5-22-16-38-30(39-17-22)42-28-19-40-43(13-10-35)21(28)2/h4,6,8-9,14-17,19,36-37H,11-13,18H2,1-3H3,(H,41,44)(H,38,39,42)
InChIKeyWWQBAKFOTZAVPK-UHFFFAOYSA-N
XLogP4.54
TPSA132.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 155033751) is 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is CNCCNCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc(Nc4cnn(CC#N)c4C)nc3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WWQBAKFOTZAVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O/c1-20-4-6-24(29(44)41-26-9-8-25(18-37-12-11-36-3)27(15-26)31(32,33)34)14-23(20)7-5-22-16-38-30(39-17-22)42-28-19-40-43(13-10-35)21(28)2/h4,6,8-9,14-17,19,36-37H,11-13,18H2,1-3H3,(H,41,44)(H,38,39,42).
What are the key properties of 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-(cyanomethyl)-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[[2-(methylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155033751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).