N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C24H28F3N7O5S2 — CID 122432291

About N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122432291) has the molecular formula C24H28F3N7O5S2 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 122432291
• Molecular Formula: C24H28F3N7O5S2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.15
• IUPAC Name: N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C(F)(F)F)CC4)csc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C24H28F3N7O5S2/c1-38-21-17(31-41(2,36)37)11-15(12-28-21)18-20-19(30-23(29-18)34-7-9-39-10-8-34)16(14-40-20)13-32-3-5-33(6-4-32)22(35)24(25,26)27/h11-12,14,31H,3-10,13H2,1-2H3
• InChIKey: CKQYYCBPPWDOAY-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 130.09 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	615.66
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122432291) is N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C(F)(F)F)CC4)csc23)cc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is CKQYYCBPPWDOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O5S2/c1-38-21-17(31-41(2,36)37)11-15(12-28-21)18-20-19(30-23(29-18)34-7-9-39-10-8-34)16(14-40-20)13-32-3-5-33(6-4-32)22(35)24(25,26)27/h11-12,14,31H,3-10,13H2,1-2H3.

What are the key properties of N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?

N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 615.66 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).