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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C41H49N11O3 — CID 177362652

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]phenyl]piperazin-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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177362652) has the molecular formula C41H49N11O3 and a molecular weight of 743.92 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]phenyl]piperazin-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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177362652
• Molecular Formula: C41H49N11O3
• Molecular Weight: 743.92 g/mol
• Exact Mass: 743.40
• 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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CCC(N3CCN(c4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C41H49N11O3/c1-27-23-33(7-8-35(27)52-17-12-37(53)47-41(52)54)48-15-10-32(11-16-48)50-20-18-49(19-21-50)31-5-3-30(4-6-31)45-40-44-24-29-9-14-51(26-34(29)46-40)36-25-43-39-38(28(36)2)42-13-22-55-39/h3-8,23-25,32,42H,9-22,26H2,1-2H3,(H,44,45,46)(H,47,53,54)
• InChIKey: URRCYXRGWFTKJS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.92
LogP ≤ 5	4.84
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]phenyl]piperazin-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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177362652) 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]phenyl]piperazin-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]phenyl]piperazin-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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CCC(N3CCN(c4ccc(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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is URRCYXRGWFTKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N11O3/c1-27-23-33(7-8-35(27)52-17-12-37(53)47-41(52)54)48-15-10-32(11-16-48)50-20-18-49(19-21-50)31-5-3-30(4-6-31)45-40-44-24-29-9-14-51(26-34(29)46-40)36-25-43-39-38(28(36)2)42-13-22-55-39/h3-8,23-25,32,42H,9-22,26H2,1-2H3,(H,44,45,46)(H,47,53,54).

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]phenyl]piperazin-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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 743.92 g/mol, XLogP of 4.84, 7 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]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177362652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).