4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide

C28H26FN5O3 — CID 143562267

IUPAC4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide
SMILESCC1(NC(=O)c2ccc(Oc3nc(Nc4ccc5c(c4)C(C)(C)C(=O)N5)ncc3F)cc2)C=CC=CC1
InChIInChI=1S/C28H26FN5O3/c1-27(2)20-15-18(9-12-22(20)32-25(27)36)31-26-30-16-21(29)24(33-26)37-19-10-7-17(8-11-19)23(35)34-28(3)13-5-4-6-14-28/h4-13,15-16H,14H2,1-3H3,(H,32,36)(H,34,35)(H,30,31,33)
InChIKeyKLEIPHCQPUWLKD-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.39
Rot. Bonds6

About 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide

4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide (PubChem CID 143562267) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide.

Molecular Properties

Compound Name4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide
PubChem CID143562267
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide
SMILESCC1(NC(=O)c2ccc(Oc3nc(Nc4ccc5c(c4)C(C)(C)C(=O)N5)ncc3F)cc2)C=CC=CC1
InChIInChI=1S/C28H26FN5O3/c1-27(2)20-15-18(9-12-22(20)32-25(27)36)31-26-30-16-21(29)24(33-26)37-19-10-7-17(8-11-19)23(35)34-28(3)13-5-4-6-14-28/h4-13,15-16H,14H2,1-3H3,(H,32,36)(H,34,35)(H,30,31,33)
InChIKeyKLEIPHCQPUWLKD-UHFFFAOYSA-N
XLogP5.39
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide?
The IUPAC name of 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide (CID 143562267) is 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide.
What is the SMILES notation for 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide?
The canonical SMILES for 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide is CC1(NC(=O)c2ccc(Oc3nc(Nc4ccc5c(c4)C(C)(C)C(=O)N5)ncc3F)cc2)C=CC=CC1.
What is the InChIKey of 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide?
The InChIKey is KLEIPHCQPUWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-27(2)20-15-18(9-12-22(20)32-25(27)36)31-26-30-16-21(29)24(33-26)37-19-10-7-17(8-11-19)23(35)34-28(3)13-5-4-6-14-28/h4-13,15-16H,14H2,1-3H3,(H,32,36)(H,34,35)(H,30,31,33).
What are the key properties of 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide?
4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide has a molecular weight of 499.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]oxy-N-(1-methylcyclohexa-2,4-dien-1-yl)benzamide is sourced from PubChem (CID 143562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).