1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C42H50N10O4 — CID 177364628

About 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177364628) has the molecular formula C42H50N10O4 and a molecular weight of 758.93 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177364628
• Molecular Formula: C42H50N10O4
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.40
• IUPAC Name: 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CCC(N3CCC(Oc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C42H50N10O4/c1-27-23-32(5-8-36(27)52-21-14-38(53)48-42(52)54)50-17-10-31(11-18-50)49-19-12-34(13-20-49)56-33-6-3-30(4-7-33)46-41-45-24-29-9-16-51(26-35(29)47-41)37-25-44-40-39(28(37)2)43-15-22-55-40/h3-8,23-25,31,34,43H,9-22,26H2,1-2H3,(H,45,46,47)(H,48,53,54)
• InChIKey: OMACPMOBYWOKJW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 140.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177364628) is 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CCC(N3CCC(Oc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4)CC3)CC2)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is OMACPMOBYWOKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N10O4/c1-27-23-32(5-8-36(27)52-21-14-38(53)48-42(52)54)50-17-10-31(11-18-50)49-19-12-34(13-20-49)56-33-6-3-30(4-7-33)46-41-45-24-29-9-16-51(26-35(29)47-41)37-25-44-40-39(28(37)2)43-15-22-55-40/h3-8,23-25,31,34,43H,9-22,26H2,1-2H3,(H,45,46,47)(H,48,53,54).

What are the key properties of 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 758.93 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[4-[4-[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]phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177364628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).