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

C30H36F3N7O2 — CID 57406035

IUPAC4-[[[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
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C30H36F3N7O2/c1-18(2)39-11-13-40(14-12-39)20-9-10-22(24(15-20)42-5)37-28-35-17-21(30(31,32)33)26(38-28)34-16-19-7-6-8-23-25(19)29(3,4)27(41)36-23/h6-10,15,17-18H,11-14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)
InChIKeyBVSDUXSNJRDPSA-UHFFFAOYSA-N
MW583.66 g/mol
LogP5.62
Rot. Bonds8

About 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

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 (PubChem CID 57406035) has the molecular formula C30H36F3N7O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID57406035
Molecular FormulaC30H36F3N7O2
Molecular Weight583.66 g/mol
Exact Mass583.29
IUPAC Name4-[[[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
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C30H36F3N7O2/c1-18(2)39-11-13-40(14-12-39)20-9-10-22(24(15-20)42-5)37-28-35-17-21(30(31,32)33)26(38-28)34-16-19-7-6-8-23-25(19)29(3,4)27(41)36-23/h6-10,15,17-18H,11-14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)
InChIKeyBVSDUXSNJRDPSA-UHFFFAOYSA-N
XLogP5.62
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441
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
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-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
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-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 158681948
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
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
4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is BVSDUXSNJRDPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O2/c1-18(2)39-11-13-40(14-12-39)20-9-10-22(24(15-20)42-5)37-28-35-17-21(30(31,32)33)26(38-28)34-16-19-7-6-8-23-25(19)29(3,4)27(41)36-23/h6-10,15,17-18H,11-14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 583.66 g/mol, XLogP of 5.62, 8 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-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 57406035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).