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

C20H17N7O3 — CID 146676286

IUPAC4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)ccc1=O
InChIInChI=1S/C20H17N7O3/c1-25-10-13(2-3-15(25)28)26-5-4-12-8-14(9-22-18(12)26)27-6-7-30-19-16(20(27)29)17(21)23-11-24-19/h2-5,8-11H,6-7H2,1H3,(H2,21,23,24)
InChIKeyPRSRRNKHJZMFNQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.14
Rot. Bonds2

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

4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 146676286) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)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-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID146676286
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)ccc1=O
InChIInChI=1S/C20H17N7O3/c1-25-10-13(2-3-15(25)28)26-5-4-12-8-14(9-22-18(12)26)27-6-7-30-19-16(20(27)29)17(21)23-11-24-19/h2-5,8-11H,6-7H2,1H3,(H2,21,23,24)
InChIKeyPRSRRNKHJZMFNQ-UHFFFAOYSA-N
XLogP1.14
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)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-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 146676286) is 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)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-methyl-6-oxo-3-pyridinyl)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-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)cnc32)ccc1=O.
What is the InChIKey of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is PRSRRNKHJZMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-25-10-13(2-3-15(25)28)26-5-4-12-8-14(9-22-18(12)26)27-6-7-30-19-16(20(27)29)17(21)23-11-24-19/h2-5,8-11H,6-7H2,1H3,(H2,21,23,24).
What are the key properties of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 403.40 g/mol, XLogP of 1.14, 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-methyl-6-oxo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 146676286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).