1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C27H35F3N6O5S2 — CID 122432295

IUPAC1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N6O5S2/c1-16-19(15-35-7-5-18(6-8-35)26(2,3)37)22-23(42-16)21(32-25(33-22)36-9-11-41-12-10-36)17-13-20(24(40-4)31-14-17)34-43(38,39)27(28,29)30/h13-14,18,34,37H,5-12,15H2,1-4H3
InChIKeyKNJXIGVXZUQXEH-UHFFFAOYSA-N
MW644.74 g/mol
LogP4.15
Rot. Bonds8

About 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122432295) has the molecular formula C27H35F3N6O5S2 and a molecular weight of 644.74 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122432295
Molecular FormulaC27H35F3N6O5S2
Molecular Weight644.74 g/mol
Exact Mass644.21
IUPAC Name1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N6O5S2/c1-16-19(15-35-7-5-18(6-8-35)26(2,3)37)22-23(42-16)21(32-25(33-22)36-9-11-41-12-10-36)17-13-20(24(40-4)31-14-17)34-43(38,39)27(28,29)30/h13-14,18,34,37H,5-12,15H2,1-4H3
InChIKeyKNJXIGVXZUQXEH-UHFFFAOYSA-N
XLogP4.15
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122432295) is 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is KNJXIGVXZUQXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O5S2/c1-16-19(15-35-7-5-18(6-8-35)26(2,3)37)22-23(42-16)21(32-25(33-22)36-9-11-41-12-10-36)17-13-20(24(40-4)31-14-17)34-43(38,39)27(28,29)30/h13-14,18,34,37H,5-12,15H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 644.74 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).