4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C17H13N7O2S — CID 71062780

IUPAC4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3nccs3)c1)CCO2
InChIInChI=1S/C17H13N7O2S/c18-13-12-15(22-9-21-13)26-5-4-23(16(12)25)11-7-10-1-3-24(14(10)20-8-11)17-19-2-6-27-17/h1-3,6-9H,4-5H2,(H2,18,21,22)
InChIKeyDYBOKRGANGQSPN-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.89
Rot. Bonds2

About 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 71062780) has the molecular formula C17H13N7O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID71062780
Molecular FormulaC17H13N7O2S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3nccs3)c1)CCO2
InChIInChI=1S/C17H13N7O2S/c18-13-12-15(22-9-21-13)26-5-4-23(16(12)25)11-7-10-1-3-24(14(10)20-8-11)17-19-2-6-27-17/h1-3,6-9H,4-5H2,(H2,18,21,22)
InChIKeyDYBOKRGANGQSPN-UHFFFAOYSA-N
XLogP1.89
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290
4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763363
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
CID 160820987
4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 89256065
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-(5-methyl-2-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-(1-phenyl-3-propan-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 159674370
11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
CID 121441053
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
CID 157451163

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 71062780) is 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3nccs3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is DYBOKRGANGQSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2S/c18-13-12-15(22-9-21-13)26-5-4-23(16(12)25)11-7-10-1-3-24(14(10)20-8-11)17-19-2-6-27-17/h1-3,6-9H,4-5H2,(H2,18,21,22).
What are the key properties of 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 379.41 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71062780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).