2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone

C30H36N8O3 — CID 170324491

IUPAC2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C30H36N8O3/c1-20-26(16-32-29-28(20)31-7-11-41-29)37-8-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(39)38-17-24(18-38)36-9-12-40-13-10-36/h2-5,15-16,24,31H,6-14,17-19H2,1H3,(H,33,34,35)
InChIKeyMUIWGDRPTOTZPO-UHFFFAOYSA-N
MW556.67 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone

2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone (PubChem CID 170324491) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone
PubChem CID170324491
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone
SMILESCc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C30H36N8O3/c1-20-26(16-32-29-28(20)31-7-11-41-29)37-8-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(39)38-17-24(18-38)36-9-12-40-13-10-36/h2-5,15-16,24,31H,6-14,17-19H2,1H3,(H,33,34,35)
InChIKeyMUIWGDRPTOTZPO-UHFFFAOYSA-N
XLogP2.38
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone?
The IUPAC name of 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone (CID 170324491) is 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CC(N6CCOCC6)C5)cc4)nc3C2)cnc2c1NCCO2.
What is the InChIKey of 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone?
The InChIKey is MUIWGDRPTOTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-20-26(16-32-29-28(20)31-7-11-41-29)37-8-6-22-15-33-30(35-25(22)19-37)34-23-4-2-21(3-5-23)14-27(39)38-17-24(18-38)36-9-12-40-13-10-36/h2-5,15-16,24,31H,6-14,17-19H2,1H3,(H,33,34,35).
What are the key properties of 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone?
2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone has a molecular weight of 556.67 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-1-(3-morpholin-4-ylazetidin-1-yl)ethanone is sourced from PubChem (CID 170324491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).