[4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate

C27H24F3N5O5S2 — CID 53345537

About [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate

[4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 53345537) has the molecular formula C27H24F3N5O5S2 and a molecular weight of 619.65 g/mol. Its IUPAC name is [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate
• PubChem CID: 53345537
• Molecular Formula: C27H24F3N5O5S2
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.12
• IUPAC Name: [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate
• SMILES: Cc1ccc(C(=O)Nc2ccc(COS(C)(=O)=O)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12
• InChI: InChI=1S/C27H24F3N5O5S2/c1-14-3-4-15(25(36)34-18-6-5-16(11-40-42(2,38)39)20(10-18)27(28,29)30)9-21(14)35-26(37)19-12-41-23-22(19)31-13-32-24(23)33-17-7-8-17/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,34,36)(H,35,37)(H,31,32,33)
• InChIKey: CGOYCTYGYLFKSW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate?

The IUPAC name of [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 53345537) is [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate.

What is the SMILES notation for [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate?

The canonical SMILES for [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate is Cc1ccc(C(=O)Nc2ccc(COS(C)(=O)=O)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.

What is the InChIKey of [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate?

The InChIKey is CGOYCTYGYLFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O5S2/c1-14-3-4-15(25(36)34-18-6-5-16(11-40-42(2,38)39)20(10-18)27(28,29)30)9-21(14)35-26(37)19-12-41-23-22(19)31-13-32-24(23)33-17-7-8-17/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H,34,36)(H,35,37)(H,31,32,33).

What are the key properties of [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate?

[4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 619.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carbonyl]amino]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 53345537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).