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

C24H26F3N9O4S — CID 139269308

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269308) has the molecular formula C24H26F3N9O4S and a molecular weight of 593.59 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 139269308
• Molecular Formula: C24H26F3N9O4S
• Molecular Weight: 593.59 g/mol
• Exact Mass: 593.18
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• SMILES: CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C24H26F3N9O4S/c1-12(37)9-35-21(39)17-18(33(3)23(35)40)30-11-36(17)13(2)19(38)31-16-10-41-20(32-16)14-7-28-22(29-8-14)34-6-4-5-15(34)24(25,26)27/h7-8,10-11,13,15,17-18H,4-6,9H2,1-3H3,(H,31,38)/t13-,15-,17?,18?/m0/s1
• InChIKey: QNXPHBQMTORZLR-MARRMLSSSA-N
• XLogP: 1.98
• TPSA: 144.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 139269308) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-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-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)N(C)C1=O.

What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

The InChIKey is QNXPHBQMTORZLR-MARRMLSSSA-N. The full InChI is InChI=1S/C24H26F3N9O4S/c1-12(37)9-35-21(39)17-18(33(3)23(35)40)30-11-36(17)13(2)19(38)31-16-10-41-20(32-16)14-7-28-22(29-8-14)34-6-4-5-15(34)24(25,26)27/h7-8,10-11,13,15,17-18H,4-6,9H2,1-3H3,(H,31,38)/t13-,15-,17?,18?/m0/s1.

What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 593.59 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).