3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C29H34FN5O5S — CID 140790603

About 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140790603) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 140790603
• Molecular Formula: C29H34FN5O5S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.23
• IUPAC Name: 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC2CC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C
• InChI: InChI=1S/C29H34FN5O5S/c1-16(2)40-22(20-14-19(30)9-10-21(20)39-6)15-33-27-24(17(3)26(41-27)35-31-11-12-32-35)25(37)34(28(33)38)29(4,5)23(36)13-18-7-8-18/h9-12,14,16,18,22H,7-8,13,15H2,1-6H3/t22-/m0/s1
• InChIKey: YVOJNDZXTICUFB-QFIPXVFZSA-N
• XLogP: 4.53
• TPSA: 110.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 140790603) is 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC2CC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C.

What is the InChIKey of 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is YVOJNDZXTICUFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-16(2)40-22(20-14-19(30)9-10-21(20)39-6)15-33-27-24(17(3)26(41-27)35-31-11-12-32-35)25(37)34(28(33)38)29(4,5)23(36)13-18-7-8-18/h9-12,14,16,18,22H,7-8,13,15H2,1-6H3/t22-/m0/s1.

What are the key properties of 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 583.69 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopropyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140790603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).