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

C20H18N8O2 — CID 146676287

IUPAC4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)cn1
InChIInChI=1S/C20H18N8O2/c1-2-15-22-9-14(10-23-15)27-4-3-12-7-13(8-24-18(12)27)28-5-6-30-19-16(20(28)29)17(21)25-11-26-19/h3-4,7-11H,2,5-6H2,1H3,(H2,21,25,26)
InChIKeyRQMUDSKZHVZEGC-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.79
Rot. Bonds3

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

4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 146676287) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-amino-6-[1-(2-ethylpyrimidin-5-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-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID146676287
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)cn1
InChIInChI=1S/C20H18N8O2/c1-2-15-22-9-14(10-23-15)27-4-3-12-7-13(8-24-18(12)27)28-5-6-30-19-16(20(28)29)17(21)25-11-26-19/h3-4,7-11H,2,5-6H2,1H3,(H2,21,25,26)
InChIKeyRQMUDSKZHVZEGC-UHFFFAOYSA-N
XLogP1.79
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[1-(2-ethylpyrimidin-5-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-ethylpyrimidin-5-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-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 146676287) is 4-amino-6-[1-(2-ethylpyrimidin-5-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-(2-ethylpyrimidin-5-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-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)cn1.
What is the InChIKey of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RQMUDSKZHVZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-2-15-22-9-14(10-23-15)27-4-3-12-7-13(8-24-18(12)27)28-5-6-30-19-16(20(28)29)17(21)25-11-26-19/h3-4,7-11H,2,5-6H2,1H3,(H2,21,25,26).
What are the key properties of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 402.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-ethylpyrimidin-5-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 146676287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).