N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C25H30F3N7O5S2 — CID 122432340

About N-[2-methoxy-5-[6-methyl-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-[6-methyl-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 122432340) has the molecular formula C25H30F3N7O5S2 and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-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-[6-methyl-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: 122432340
• Molecular Formula: C25H30F3N7O5S2
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.17
• IUPAC Name: N-[2-methoxy-5-[6-methyl-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)c(C)sc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C25H30F3N7O5S2/c1-15-17(14-33-4-6-34(7-5-33)23(36)25(26,27)28)20-21(41-15)19(30-24(31-20)35-8-10-40-11-9-35)16-12-18(32-42(3,37)38)22(39-2)29-13-16/h12-13,32H,4-11,14H2,1-3H3
• InChIKey: GLVNJXIGNOEEMC-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 130.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-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-[6-methyl-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 122432340) is N-[2-methoxy-5-[6-methyl-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-[6-methyl-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-[6-methyl-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)c(C)sc23)cc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-[6-methyl-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 GLVNJXIGNOEEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O5S2/c1-15-17(14-33-4-6-34(7-5-33)23(36)25(26,27)28)20-21(41-15)19(30-24(31-20)35-8-10-40-11-9-35)16-12-18(32-42(3,37)38)22(39-2)29-13-16/h12-13,32H,4-11,14H2,1-3H3.

What are the key properties of N-[2-methoxy-5-[6-methyl-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-[6-methyl-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 629.69 g/mol, XLogP of 2.48, 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-[6-methyl-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 122432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).