1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C27H23ClFN5O3 — CID 59657673

IUPAC1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1ncc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c(N)n1
InChIInChI=1S/C27H23ClFN5O3/c1-15-31-12-16(24(30)32-15)13-34-14-21(19-4-2-17(28)10-23(19)34)25(35)33-8-6-27(7-9-33)22-5-3-18(29)11-20(22)26(36)37-27/h2-5,10-12,14H,6-9,13H2,1H3,(H2,30,31,32)
InChIKeyYPDUFJQNJPOTNQ-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.46
Rot. Bonds3

About 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 59657673) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID59657673
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1ncc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c(N)n1
InChIInChI=1S/C27H23ClFN5O3/c1-15-31-12-16(24(30)32-15)13-34-14-21(19-4-2-17(28)10-23(19)34)25(35)33-8-6-27(7-9-33)22-5-3-18(29)11-20(22)26(36)37-27/h2-5,10-12,14H,6-9,13H2,1H3,(H2,30,31,32)
InChIKeyYPDUFJQNJPOTNQ-UHFFFAOYSA-N
XLogP4.46
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 59657673) is 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is Cc1ncc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c(N)n1.
What is the InChIKey of 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is YPDUFJQNJPOTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-15-31-12-16(24(30)32-15)13-34-14-21(19-4-2-17(28)10-23(19)34)25(35)33-8-6-27(7-9-33)22-5-3-18(29)11-20(22)26(36)37-27/h2-5,10-12,14H,6-9,13H2,1H3,(H2,30,31,32).
What are the key properties of 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 519.96 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 59657673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).