4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C28H30F3N7O2 — CID 71143441

IUPAC4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C2(CC2)C(=O)N3)n1
InChIInChI=1S/C28H30F3N7O2/c1-37-10-12-38(13-11-37)18-6-7-20(22(14-18)40-2)35-26-33-16-19(28(29,30)31)24(36-26)32-15-17-4-3-5-21-23(17)27(8-9-27)25(39)34-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,34,39)(H2,32,33,35,36)
InChIKeyHGHSMRVWNWLCLD-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.60
Rot. Bonds7

About 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one

4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 71143441) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID71143441
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C2(CC2)C(=O)N3)n1
InChIInChI=1S/C28H30F3N7O2/c1-37-10-12-38(13-11-37)18-6-7-20(22(14-18)40-2)35-26-33-16-19(28(29,30)31)24(36-26)32-15-17-4-3-5-21-23(17)27(8-9-27)25(39)34-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,34,39)(H2,32,33,35,36)
InChIKeyHGHSMRVWNWLCLD-UHFFFAOYSA-N
XLogP4.60
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 57406035
4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143503
4-[[[2-[2-methoxy-4-[4-[(2-methoxy-2-methylpropyl)amino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143471
4-[[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143431
4-[[[2-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 71143480
4-[[[2-[2-methoxy-4-[4-[1-(oxan-4-yl)piperidin-4-yl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 71143486
4-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 57407126
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
benzyl 4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxybenzoate
CID 71143402
4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
CID 157125703
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 71143441) is 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C2(CC2)C(=O)N3)n1.
What is the InChIKey of 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is HGHSMRVWNWLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-37-10-12-38(13-11-37)18-6-7-20(22(14-18)40-2)35-26-33-16-19(28(29,30)31)24(36-26)32-15-17-4-3-5-21-23(17)27(8-9-27)25(39)34-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,34,39)(H2,32,33,35,36).
What are the key properties of 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 553.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 71143441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).