(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

C22H21ClN8O4 — CID 118961034

IUPAC(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(Cl)c3)n2)n(C)c1=O
InChIInChI=1S/C22H21ClN8O4/c1-11(32)9-30-21(34)18-19(29(4)22(30)35)26-10-31(18)13(3)20(33)28-17-8-24-7-16(27-17)14-5-15(23)12(2)25-6-14/h5-8,10,13H,9H2,1-4H3,(H,27,28,33)/t13-/m0/s1
InChIKeyIHDZQGCOLIBPFR-ZDUSSCGKSA-N
MW496.92 g/mol
LogP1.50
Rot. Bonds6

About (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 118961034) has the molecular formula C22H21ClN8O4 and a molecular weight of 496.92 g/mol. Its IUPAC name is (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
PubChem CID118961034
Molecular FormulaC22H21ClN8O4
Molecular Weight496.92 g/mol
Exact Mass496.14
IUPAC Name(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(Cl)c3)n2)n(C)c1=O
InChIInChI=1S/C22H21ClN8O4/c1-11(32)9-30-21(34)18-19(29(4)22(30)35)26-10-31(18)13(3)20(33)28-17-8-24-7-16(27-17)14-5-15(23)12(2)25-6-14/h5-8,10,13H,9H2,1-4H3,(H,27,28,33)/t13-/m0/s1
InChIKeyIHDZQGCOLIBPFR-ZDUSSCGKSA-N
XLogP1.50
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 118961034) is (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C)c(Cl)c3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The InChIKey is IHDZQGCOLIBPFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN8O4/c1-11(32)9-30-21(34)18-19(29(4)22(30)35)26-10-31(18)13(3)20(33)28-17-8-24-7-16(27-17)14-5-15(23)12(2)25-6-14/h5-8,10,13H,9H2,1-4H3,(H,27,28,33)/t13-/m0/s1.
What are the key properties of (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 496.92 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).