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

C20H20N8O4S — CID 130464502

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H20N8O4S/c1-10(29)7-27-19(31)15-16(26(4)20(27)32)23-9-28(15)11(2)17(30)24-14-8-33-18(25-14)13-5-21-12(3)22-6-13/h5-6,8-9,11H,7H2,1-4H3,(H,24,30)/t11-/m0/s1
InChIKeyIKGCICFHJGHXGP-NSHDSACASA-N
MW468.50 g/mol
LogP0.91
Rot. Bonds6

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide (PubChem CID 130464502) has the molecular formula C20H20N8O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide
PubChem CID130464502
Molecular FormulaC20H20N8O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)nc3)n2)n(C)c1=O
InChIInChI=1S/C20H20N8O4S/c1-10(29)7-27-19(31)15-16(26(4)20(27)32)23-9-28(15)11(2)17(30)24-14-8-33-18(25-14)13-5-21-12(3)22-6-13/h5-6,8-9,11H,7H2,1-4H3,(H,24,30)/t11-/m0/s1
InChIKeyIKGCICFHJGHXGP-NSHDSACASA-N
XLogP0.91
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 118960994
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 130464441
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 118961256
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxoethyl)purin-7-yl]-N-[2-[2-(3-methylpyrrolidin-1-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 130467869
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
CID 118960991
(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961089
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961481
(2S)-2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 162615375
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 118961352
(2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 118960996
(2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 158564679
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
CID 146223365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide (CID 130464502) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide?
The InChIKey is IKGCICFHJGHXGP-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N8O4S/c1-10(29)7-27-19(31)15-16(26(4)20(27)32)23-9-28(15)11(2)17(30)24-14-8-33-18(25-14)13-5-21-12(3)22-6-13/h5-6,8-9,11H,7H2,1-4H3,(H,24,30)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide has a molecular weight of 468.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 130464502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).