4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide

C28H26FN7O2 — CID 59868880

IUPAC4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESCCN1C(=O)C(C)(C)c2cc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccn5)cc4)n3)ccc21
InChIInChI=1S/C28H26FN7O2/c1-4-36-22-13-12-19(15-20(22)28(2,3)26(36)38)33-27-31-16-21(29)24(35-27)32-18-10-8-17(9-11-18)25(37)34-23-7-5-6-14-30-23/h5-16H,4H2,1-3H3,(H,30,34,37)(H2,31,32,33,35)
InChIKeyXCAMJBNWAXMDTN-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.39
Rot. Bonds7

About 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide

4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 59868880) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide
PubChem CID59868880
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide
SMILESCCN1C(=O)C(C)(C)c2cc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccn5)cc4)n3)ccc21
InChIInChI=1S/C28H26FN7O2/c1-4-36-22-13-12-19(15-20(22)28(2,3)26(36)38)33-27-31-16-21(29)24(35-27)32-18-10-8-17(9-11-18)25(37)34-23-7-5-6-14-30-23/h5-16H,4H2,1-3H3,(H,30,34,37)(H2,31,32,33,35)
InChIKeyXCAMJBNWAXMDTN-UHFFFAOYSA-N
XLogP5.39
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]benzamide
CID 59868881
methyl 2-[5-[(4-fluorobenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538510
N-(1-ethyl-5-fluoro-3,3-dimethyl-2-oxoindol-6-yl)pyridazine-4-carboxamide
CID 118600317
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide
CID 178100499
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea
CID 169359553

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide (CID 59868880) is 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide is CCN1C(=O)C(C)(C)c2cc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccn5)cc4)n3)ccc21.
What is the InChIKey of 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is XCAMJBNWAXMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-4-36-22-13-12-19(15-20(22)28(2,3)26(36)38)33-27-31-16-21(29)24(35-27)32-18-10-8-17(9-11-18)25(37)34-23-7-5-6-14-30-23/h5-16H,4H2,1-3H3,(H,30,34,37)(H2,31,32,33,35).
What are the key properties of 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide?
4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 511.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 59868880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).