N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide

C22H21N7O3S — CID 118671906

IUPACN-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide
SMILESCN(CC(N)=O)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1
InChIInChI=1S/C22H21N7O3S/c1-28(12-20(24)30)21(31)13-3-4-16-18(7-13)29(11-19(16)33(2)32)22-26-9-14(10-27-22)17-8-15(23)5-6-25-17/h3-11H,12H2,1-2H3,(H2,23,25)(H2,24,30)
InChIKeyIXMKMZDYUAKGLS-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.36
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide

N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide (PubChem CID 118671906) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide
PubChem CID118671906
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC NameN-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide
SMILESCN(CC(N)=O)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1
InChIInChI=1S/C22H21N7O3S/c1-28(12-20(24)30)21(31)13-3-4-16-18(7-13)29(11-19(16)33(2)32)22-26-9-14(10-27-22)17-8-15(23)5-6-25-17/h3-11H,12H2,1-2H3,(H2,23,25)(H2,24,30)
InChIKeyIXMKMZDYUAKGLS-UHFFFAOYSA-N
XLogP1.36
TPSA150.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide (CID 118671906) is N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide is CN(CC(N)=O)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(N)ccn4)cn3)c2c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide?
The InChIKey is IXMKMZDYUAKGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-28(12-20(24)30)21(31)13-3-4-16-18(7-13)29(11-19(16)33(2)32)22-26-9-14(10-27-22)17-8-15(23)5-6-25-17/h3-11H,12H2,1-2H3,(H2,23,25)(H2,24,30).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide?
N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[5-(4-amino-2-pyridinyl)pyrimidin-2-yl]-N-methyl-3-methylsulfinylindole-6-carboxamide is sourced from PubChem (CID 118671906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).