1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane

C35H48F3N7O — CID 143593498

IUPAC1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane
SMILESC/N=C(\N)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)cc2)cc(C2CC2)nc1C.CC.CC
InChIInChI=1S/C31H36F3N7O.2C2H6/c1-19-28(29(35)36-2)25(17-27(37-19)21-4-5-21)20-7-10-24(11-8-20)38-30(42)39-26-16-23(31(32,33)34)9-6-22(26)18-41-14-12-40(3)13-15-41;2*1-2/h6-11,16-17,21H,4-5,12-15,18H2,1-3H3,(H2,35,36)(H2,38,39,42);2*1-2H3
InChIKeyLLVWFXZMBWEBBL-UHFFFAOYSA-N
MW639.81 g/mol
LogP7.73
Rot. Bonds7

About 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane

1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane (PubChem CID 143593498) has the molecular formula C35H48F3N7O and a molecular weight of 639.81 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane.

Molecular Properties

Compound Name1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane
PubChem CID143593498
Molecular FormulaC35H48F3N7O
Molecular Weight639.81 g/mol
Exact Mass639.39
IUPAC Name1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane
SMILESC/N=C(\N)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)cc2)cc(C2CC2)nc1C.CC.CC
InChIInChI=1S/C31H36F3N7O.2C2H6/c1-19-28(29(35)36-2)25(17-27(37-19)21-4-5-21)20-7-10-24(11-8-20)38-30(42)39-26-16-23(31(32,33)34)9-6-22(26)18-41-14-12-40(3)13-15-41;2*1-2/h6-11,16-17,21H,4-5,12-15,18H2,1-3H3,(H2,35,36)(H2,38,39,42);2*1-2H3
InChIKeyLLVWFXZMBWEBBL-UHFFFAOYSA-N
XLogP7.73
TPSA98.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 59592733
1-[4-[1-(2-amino-3-pyridinyl)-3-methylpyrazol-4-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 164776648
1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 162552273
1-[5-[4-(6-amino-3-pyridinyl)phenyl]-1H-pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386652
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962983
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
CID 159650775
1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
CID 143593570
1-[4-(5,7-dimethyl-7,8-dihydro-2,6-naphthyridin-4-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 143691256
2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide
CID 177163544
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
CID 164776609

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane?
The IUPAC name of 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane (CID 143593498) is 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane.
What is the SMILES notation for 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane?
The canonical SMILES for 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane is C/N=C(\N)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)cc2)cc(C2CC2)nc1C.CC.CC.
What is the InChIKey of 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane?
The InChIKey is LLVWFXZMBWEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O.2C2H6/c1-19-28(29(35)36-2)25(17-27(37-19)21-4-5-21)20-7-10-24(11-8-20)38-30(42)39-26-16-23(31(32,33)34)9-6-22(26)18-41-14-12-40(3)13-15-41;2*1-2/h6-11,16-17,21H,4-5,12-15,18H2,1-3H3,(H2,35,36)(H2,38,39,42);2*1-2H3.
What are the key properties of 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane?
1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane has a molecular weight of 639.81 g/mol, XLogP of 7.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyclopropyl-2-methyl-3-(N'-methylcarbamimidoyl)-4-pyridinyl]phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea;ethane is sourced from PubChem (CID 143593498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).