(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

C23H25N9O4S — CID 130467869

About (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

(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 (PubChem CID 130467869) has the molecular formula C23H25N9O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 130467869
• Molecular Formula: C23H25N9O4S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.18
• IUPAC Name: (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
• SMILES: CC1CCN(c2ncc(-c3nc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(CC=O)c(=O)n5C)cs3)cn2)C1
• InChI: InChI=1S/C23H25N9O4S/c1-13-4-5-30(10-13)22-24-8-15(9-25-22)20-28-16(11-37-20)27-19(34)14(2)32-12-26-18-17(32)21(35)31(6-7-33)23(36)29(18)3/h7-9,11-14H,4-6,10H2,1-3H3,(H,27,34)/t13?,14-/m0/s1
• InChIKey: YVLLLXRRBPTRTF-KZUDCZAMSA-N
• XLogP: 1.05
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1CCN(c2ncc(-c3nc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(CC=O)c(=O)n5C)cs3)cn2)C1.

What is the InChIKey of (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?

The InChIKey is YVLLLXRRBPTRTF-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H25N9O4S/c1-13-4-5-30(10-13)22-24-8-15(9-25-22)20-28-16(11-37-20)27-19(34)14(2)32-12-26-18-17(32)21(35)31(6-7-33)23(36)29(18)3/h7-9,11-14H,4-6,10H2,1-3H3,(H,27,34)/t13?,14-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 523.58 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 130467869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).