(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide

C21H22ClN7O4S — CID 139269373

IUPAC(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O
InChIInChI=1S/C21H22ClN7O4S/c1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h5-6,8-9,12,16-17H,7H2,1-4H3,(H,25,31)/t12-,16?,17?/m0/s1
InChIKeyDJBPYTHHHHLQCY-CDEQTRAXSA-N
MW503.97 g/mol
LogP2.02
Rot. Bonds6

About (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269373) has the molecular formula C21H22ClN7O4S and a molecular weight of 503.97 g/mol. Its IUPAC name is (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269373
Molecular FormulaC21H22ClN7O4S
Molecular Weight503.97 g/mol
Exact Mass503.11
IUPAC Name(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O
InChIInChI=1S/C21H22ClN7O4S/c1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h5-6,8-9,12,16-17H,7H2,1-4H3,(H,25,31)/t12-,16?,17?/m0/s1
InChIKeyDJBPYTHHHHLQCY-CDEQTRAXSA-N
XLogP2.02
TPSA128.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269373) is (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(Cl)c3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is DJBPYTHHHHLQCY-CDEQTRAXSA-N. The full InChI is InChI=1S/C21H22ClN7O4S/c1-10(30)7-28-20(32)16-17(27(4)21(28)33)24-9-29(16)12(3)18(31)25-15-8-34-19(26-15)13-5-14(22)11(2)23-6-13/h5-6,8-9,12,16-17H,7H2,1-4H3,(H,25,31)/t12-,16?,17?/m0/s1.
What are the key properties of (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 503.97 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).