4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C25H31F3N8O5S2 — CID 122432278

IUPAC4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)NCC(F)(F)F)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C25H31F3N8O5S2/c1-40-22-18(33-43(2,38)39)11-16(12-29-22)19-21-20(32-23(31-19)35-7-9-41-10-8-35)17(14-42-21)13-34-3-5-36(6-4-34)24(37)30-15-25(26,27)28/h11-12,14,33H,3-10,13,15H2,1-2H3,(H,30,37)
InChIKeySIFUCDUELARNNY-UHFFFAOYSA-N
MW644.70 g/mol
LogP2.36
Rot. Bonds8

About 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 122432278) has the molecular formula C25H31F3N8O5S2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID122432278
Molecular FormulaC25H31F3N8O5S2
Molecular Weight644.70 g/mol
Exact Mass644.18
IUPAC Name4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)NCC(F)(F)F)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C25H31F3N8O5S2/c1-40-22-18(33-43(2,38)39)11-16(12-29-22)19-21-20(32-23(31-19)35-7-9-41-10-8-35)17(14-42-21)13-34-3-5-36(6-4-34)24(37)30-15-25(26,27)28/h11-12,14,33H,3-10,13,15H2,1-2H3,(H,30,37)
InChIKeySIFUCDUELARNNY-UHFFFAOYSA-N
XLogP2.36
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 122432278) is 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)NCC(F)(F)F)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is SIFUCDUELARNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O5S2/c1-40-22-18(33-43(2,38)39)11-16(12-29-22)19-21-20(32-23(31-19)35-7-9-41-10-8-35)17(14-42-21)13-34-3-5-36(6-4-34)24(37)30-15-25(26,27)28/h11-12,14,33H,3-10,13,15H2,1-2H3,(H,30,37).
What are the key properties of 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 644.70 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 122432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).