N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

C23H25FN6O3 — CID 59394257

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(cc(C)n3C(=O)Nc3cc(C(C)(C)C)on3)c2F)ncn1
InChIInChI=1S/C23H25FN6O3/c1-13-8-15-16(30(13)22(31)28-19-10-18(33-29-19)23(2,3)4)6-7-17(21(15)24)32-20-9-14(11-25-5)26-12-27-20/h6-10,12,25H,11H2,1-5H3,(H,28,29,31)
InChIKeyMPYRGOXFVNLZLJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.76
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 59394257) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID59394257
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCNCc1cc(Oc2ccc3c(cc(C)n3C(=O)Nc3cc(C(C)(C)C)on3)c2F)ncn1
InChIInChI=1S/C23H25FN6O3/c1-13-8-15-16(30(13)22(31)28-19-10-18(33-29-19)23(2,3)4)6-7-17(21(15)24)32-20-9-14(11-25-5)26-12-27-20/h6-10,12,25H,11H2,1-5H3,(H,28,29,31)
InChIKeyMPYRGOXFVNLZLJ-UHFFFAOYSA-N
XLogP4.76
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 59394257) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is CNCc1cc(Oc2ccc3c(cc(C)n3C(=O)Nc3cc(C(C)(C)C)on3)c2F)ncn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is MPYRGOXFVNLZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-13-8-15-16(30(13)22(31)28-19-10-18(33-29-19)23(2,3)4)6-7-17(21(15)24)32-20-9-14(11-25-5)26-12-27-20/h6-10,12,25H,11H2,1-5H3,(H,28,29,31).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-fluoro-2-methyl-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 59394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).