methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate

C20H17N5O2S — CID 118676883

IUPACmethyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1
InChIInChI=1S/C20H17N5O2S/c1-27-19(26)12-3-4-15-17(7-12)25(11-18(15)28-2)20-23-9-13(10-24-20)16-8-14(21)5-6-22-16/h3-11H,1-2H3,(H2,21,22)
InChIKeyUNBZBPSSISTQRE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.57
Rot. Bonds4

About methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate

methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (PubChem CID 118676883) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
PubChem CID118676883
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Namemethyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1
InChIInChI=1S/C20H17N5O2S/c1-27-19(26)12-3-4-15-17(7-12)25(11-18(15)28-2)20-23-9-13(10-24-20)16-8-14(21)5-6-22-16/h3-11H,1-2H3,(H2,21,22)
InChIKeyUNBZBPSSISTQRE-UHFFFAOYSA-N
XLogP3.57
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The IUPAC name of methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (CID 118676883) is methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The canonical SMILES for methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate is COC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1.
What is the InChIKey of methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The InChIKey is UNBZBPSSISTQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-19(26)12-3-4-15-17(7-12)25(11-18(15)28-2)20-23-9-13(10-24-20)16-8-14(21)5-6-22-16/h3-11H,1-2H3,(H2,21,22).
What are the key properties of methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate is sourced from PubChem (CID 118676883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).