3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C47H48N12O4 — CID 177197915

About 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177197915) has the molecular formula C47H48N12O4 and a molecular weight of 844.98 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177197915
• Molecular Formula: C47H48N12O4
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.39
• IUPAC Name: 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(CN5CCN(c6ncc(C(=O)N7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)cn6)CC5)cc4)nc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C47H48N12O4/c1-30-39(28-49-44-42(30)48-14-23-63-44)33-4-5-34-25-50-46(54-40(34)24-33)53-36-8-2-31(3-9-36)29-56-15-17-59(18-16-56)47-51-26-35(27-52-47)45(62)58-21-19-57(20-22-58)37-10-6-32(7-11-37)38-12-13-41(60)55-43(38)61/h2-11,24-28,38,48H,12-23,29H2,1H3,(H,50,53,54)(H,55,60,61)
• InChIKey: DKYXBFJEZAFOOM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 173.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177197915) is 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(-c2ccc3cnc(Nc4ccc(CN5CCN(c6ncc(C(=O)N7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)cn6)CC5)cc4)nc3c2)cnc2c1NCCO2.

What is the InChIKey of 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is DKYXBFJEZAFOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N12O4/c1-30-39(28-49-44-42(30)48-14-23-63-44)33-4-5-34-25-50-46(54-40(34)24-33)53-36-8-2-31(3-9-36)29-56-15-17-59(18-16-56)47-51-26-35(27-52-47)45(62)58-21-19-57(20-22-58)37-10-6-32(7-11-37)38-12-13-41(60)55-43(38)61/h2-11,24-28,38,48H,12-23,29H2,1H3,(H,50,53,54)(H,55,60,61).

What are the key properties of 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 844.98 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]piperazin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177197915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).