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

C25H26F3N9O3S — CID 139269443

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

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269443) has the molecular formula C25H26F3N9O3S and a molecular weight of 589.60 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 139269443
• Molecular Formula: C25H26F3N9O3S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.18
• IUPAC Name: (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• SMILES: CC#CCN1C(=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/C25H26F3N9O3S/c1-4-5-8-36-22(39)18-19(34(3)24(36)40)31-13-37(18)14(2)20(38)32-17-12-41-21(33-17)15-10-29-23(30-11-15)35-9-6-7-16(35)25(26,27)28/h10-14,16,18-19H,6-9H2,1-3H3,(H,32,38)/t14-,16+,18?,19?/m0/s1
• InChIKey: UCUVEWKHUBQOSG-FIZCFOIVSA-N
• XLogP: 2.41
• TPSA: 127.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 139269443) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CC#CCN1C(=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-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?

The InChIKey is UCUVEWKHUBQOSG-FIZCFOIVSA-N. The full InChI is InChI=1S/C25H26F3N9O3S/c1-4-5-8-36-22(39)18-19(34(3)24(36)40)31-13-37(18)14(2)20(38)32-17-12-41-21(33-17)15-10-29-23(30-11-15)35-9-6-7-16(35)25(26,27)28/h10-14,16,18-19H,6-9H2,1-3H3,(H,32,38)/t14-,16+,18?,19?/m0/s1.

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

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 589.60 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).