7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C27H31N7O2S — CID 15037439

IUPAC7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Cn2c(NC3CCCN(CCc4c(C)nc5sccn5c4=O)CC3)nc3cccnc32)o1
InChIInChI=1S/C27H31N7O2S/c1-18-7-8-21(36-18)17-34-24-23(6-3-11-28-24)31-26(34)30-20-5-4-12-32(13-9-20)14-10-22-19(2)29-27-33(25(22)35)15-16-37-27/h3,6-8,11,15-16,20H,4-5,9-10,12-14,17H2,1-2H3,(H,30,31)
InChIKeyIYJJZKWZTPTNKP-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.27
Rot. Bonds7

About 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 15037439) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID15037439
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(Cn2c(NC3CCCN(CCc4c(C)nc5sccn5c4=O)CC3)nc3cccnc32)o1
InChIInChI=1S/C27H31N7O2S/c1-18-7-8-21(36-18)17-34-24-23(6-3-11-28-24)31-26(34)30-20-5-4-12-32(13-9-20)14-10-22-19(2)29-27-33(25(22)35)15-16-37-27/h3,6-8,11,15-16,20H,4-5,9-10,12-14,17H2,1-2H3,(H,30,31)
InChIKeyIYJJZKWZTPTNKP-UHFFFAOYSA-N
XLogP4.27
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 15037439) is 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(Cn2c(NC3CCCN(CCc4c(C)nc5sccn5c4=O)CC3)nc3cccnc32)o1.
What is the InChIKey of 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IYJJZKWZTPTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-18-7-8-21(36-18)17-34-24-23(6-3-11-28-24)31-26(34)30-20-5-4-12-32(13-9-20)14-10-22-19(2)29-27-33(25(22)35)15-16-37-27/h3,6-8,11,15-16,20H,4-5,9-10,12-14,17H2,1-2H3,(H,30,31).
What are the key properties of 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 517.66 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[2-[4-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]azepan-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 15037439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).