methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate

C25H23ClFN5O3 — CID 59354054

IUPACmethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2n1C
InChIInChI=1S/C25H23ClFN5O3/c1-31-21-11-15(3-4-16(21)12-22(31)24(33)34-2)18-14-28-25(29-17-5-6-20(27)19(26)13-17)30-23(18)32-7-9-35-10-8-32/h3-6,11-14H,7-10H2,1-2H3,(H,28,29,30)
InChIKeyVYEOXVAJCFQTJC-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.79
Rot. Bonds5

About methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate

methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate (PubChem CID 59354054) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate
PubChem CID59354054
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2n1C
InChIInChI=1S/C25H23ClFN5O3/c1-31-21-11-15(3-4-16(21)12-22(31)24(33)34-2)18-14-28-25(29-17-5-6-20(27)19(26)13-17)30-23(18)32-7-9-35-10-8-32/h3-6,11-14H,7-10H2,1-2H3,(H,28,29,30)
InChIKeyVYEOXVAJCFQTJC-UHFFFAOYSA-N
XLogP4.79
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate?
The IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate (CID 59354054) is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate is COC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2n1C.
What is the InChIKey of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate?
The InChIKey is VYEOXVAJCFQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-31-21-11-15(3-4-16(21)12-22(31)24(33)34-2)18-14-28-25(29-17-5-6-20(27)19(26)13-17)30-23(18)32-7-9-35-10-8-32/h3-6,11-14H,7-10H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate?
methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate has a molecular weight of 495.94 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 59354054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).