1-(3-methoxyazetidin-1-yl)-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]ethanone

C27H31N7O3 — CID 170324316

IUPAC1-(3-methoxyazetidin-1-yl)-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]ethanone
SMILESCOC1CN(C(=O)Cc2ccc(Nc3ncc4c(n3)CN(c3cnc5c(c3C)NCCO5)CC4)cc2)C1
InChIInChI=1S/C27H31N7O3/c1-17-23(13-29-26-25(17)28-8-10-37-26)33-9-7-19-12-30-27(32-22(19)16-33)31-20-5-3-18(4-6-20)11-24(35)34-14-21(15-34)36-2/h3-6,12-13,21,28H,7-11,14-16H2,1-2H3,(H,30,31,32)
InChIKeyCPDIBSJTVZQDDZ-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.69
Rot. Bonds6

About 1-(3-methoxyazetidin-1-yl)-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]ethanone

1-(3-methoxyazetidin-1-yl)-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]ethanone (PubChem CID 170324316) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-(3-methoxyazetidin-1-yl)-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]ethanone.

Molecular Properties

Compound Name1-(3-methoxyazetidin-1-yl)-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]ethanone
PubChem CID170324316
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-(3-methoxyazetidin-1-yl)-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]ethanone
SMILESCOC1CN(C(=O)Cc2ccc(Nc3ncc4c(n3)CN(c3cnc5c(c3C)NCCO5)CC4)cc2)C1
InChIInChI=1S/C27H31N7O3/c1-17-23(13-29-26-25(17)28-8-10-37-26)33-9-7-19-12-30-27(32-22(19)16-33)31-20-5-3-18(4-6-20)11-24(35)34-14-21(15-34)36-2/h3-6,12-13,21,28H,7-11,14-16H2,1-2H3,(H,30,31,32)
InChIKeyCPDIBSJTVZQDDZ-UHFFFAOYSA-N
XLogP2.69
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3-methoxyazetidin-1-yl)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyazetidin-1-yl)-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]ethanone?
The IUPAC name of 1-(3-methoxyazetidin-1-yl)-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]ethanone (CID 170324316) is 1-(3-methoxyazetidin-1-yl)-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]ethanone.
What is the SMILES notation for 1-(3-methoxyazetidin-1-yl)-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]ethanone?
The canonical SMILES for 1-(3-methoxyazetidin-1-yl)-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]ethanone is COC1CN(C(=O)Cc2ccc(Nc3ncc4c(n3)CN(c3cnc5c(c3C)NCCO5)CC4)cc2)C1.
What is the InChIKey of 1-(3-methoxyazetidin-1-yl)-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]ethanone?
The InChIKey is CPDIBSJTVZQDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-17-23(13-29-26-25(17)28-8-10-37-26)33-9-7-19-12-30-27(32-22(19)16-33)31-20-5-3-18(4-6-20)11-24(35)34-14-21(15-34)36-2/h3-6,12-13,21,28H,7-11,14-16H2,1-2H3,(H,30,31,32).
What are the key properties of 1-(3-methoxyazetidin-1-yl)-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]ethanone?
1-(3-methoxyazetidin-1-yl)-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]ethanone has a molecular weight of 501.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyazetidin-1-yl)-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]ethanone is sourced from PubChem (CID 170324316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).