1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine

C28H33ClN6OS — CID 123216273

IUPAC1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCCc1nc2cc(-c3cc(C)c4c(c3)CN(c3nc(CN(C)C)nc(Cl)c3C(C)C)CCO4)cnc2s1
InChIInChI=1S/C28H33ClN6OS/c1-7-23-31-21-12-19(13-30-28(21)37-23)18-10-17(4)25-20(11-18)14-35(8-9-36-25)27-24(16(2)3)26(29)32-22(33-27)15-34(5)6/h10-13,16H,7-9,14-15H2,1-6H3
InChIKeyDGQXANFGGGIMOZ-UHFFFAOYSA-N
MW537.13 g/mol
LogP6.26
Rot. Bonds6

About 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine

1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 123216273) has the molecular formula C28H33ClN6OS and a molecular weight of 537.13 g/mol. Its IUPAC name is 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine
PubChem CID123216273
Molecular FormulaC28H33ClN6OS
Molecular Weight537.13 g/mol
Exact Mass536.21
IUPAC Name1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine
SMILESCCc1nc2cc(-c3cc(C)c4c(c3)CN(c3nc(CN(C)C)nc(Cl)c3C(C)C)CCO4)cnc2s1
InChIInChI=1S/C28H33ClN6OS/c1-7-23-31-21-12-19(13-30-28(21)37-23)18-10-17(4)25-20(11-18)14-35(8-9-36-25)27-24(16(2)3)26(29)32-22(33-27)15-34(5)6/h10-13,16H,7-9,14-15H2,1-6H3
InChIKeyDGQXANFGGGIMOZ-UHFFFAOYSA-N
XLogP6.26
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine (CID 123216273) is 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine is CCc1nc2cc(-c3cc(C)c4c(c3)CN(c3nc(CN(C)C)nc(Cl)c3C(C)C)CCO4)cnc2s1.
What is the InChIKey of 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is DGQXANFGGGIMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6OS/c1-7-23-31-21-12-19(13-30-28(21)37-23)18-10-17(4)25-20(11-18)14-35(8-9-36-25)27-24(16(2)3)26(29)32-22(33-27)15-34(5)6/h10-13,16H,7-9,14-15H2,1-6H3.
What are the key properties of 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine?
1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 537.13 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 123216273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).