3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

C28H25ClN6O4S — CID 166789426

IUPAC3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1ccc(=O)n(Cc2cc3ncnc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CNCC6)C5)c3s2)c1=O
InChIInChI=1S/C28H25ClN6O4S/c1-14(2)34-6-4-23(36)35(28(34)37)12-17-10-21-27(40-17)24(32-13-31-21)18-9-16(29)7-15-8-22(38-25(15)18)26-19-11-30-5-3-20(19)33-39-26/h4,6-7,9-10,13-14,22,30H,3,5,8,11-12H2,1-2H3/t22-/m1/s1
InChIKeyZKPSMQUBEVKTJJ-JOCHJYFZSA-N
MW577.07 g/mol
LogP4.27
Rot. Bonds5

About 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione

3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 166789426) has the molecular formula C28H25ClN6O4S and a molecular weight of 577.07 g/mol. Its IUPAC name is 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
PubChem CID166789426
Molecular FormulaC28H25ClN6O4S
Molecular Weight577.07 g/mol
Exact Mass576.13
IUPAC Name3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1ccc(=O)n(Cc2cc3ncnc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CNCC6)C5)c3s2)c1=O
InChIInChI=1S/C28H25ClN6O4S/c1-14(2)34-6-4-23(36)35(28(34)37)12-17-10-21-27(40-17)24(32-13-31-21)18-9-16(29)7-15-8-22(38-25(15)18)26-19-11-30-5-3-20(19)33-39-26/h4,6-7,9-10,13-14,22,30H,3,5,8,11-12H2,1-2H3/t22-/m1/s1
InChIKeyZKPSMQUBEVKTJJ-JOCHJYFZSA-N
XLogP4.27
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione (CID 166789426) is 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is CC(C)n1ccc(=O)n(Cc2cc3ncnc(-c4cc(Cl)cc5c4O[C@@H](c4onc6c4CNCC6)C5)c3s2)c1=O.
What is the InChIKey of 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is ZKPSMQUBEVKTJJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H25ClN6O4S/c1-14(2)34-6-4-23(36)35(28(34)37)12-17-10-21-27(40-17)24(32-13-31-21)18-9-16(29)7-15-8-22(38-25(15)18)26-19-11-30-5-3-20(19)33-39-26/h4,6-7,9-10,13-14,22,30H,3,5,8,11-12H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione?
3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 577.07 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 166789426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).