3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C41H47N9O5S — CID 177363443

About 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177363443) has the molecular formula C41H47N9O5S and a molecular weight of 777.95 g/mol. Its IUPAC name is 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177363443
• Molecular Formula: C41H47N9O5S
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.34
• IUPAC Name: 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CS(=O)(=O)C5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C41H47N9O5S/c1-26-36(21-43-40-38(26)42-15-19-55-40)49-16-12-29-20-44-41(46-35(29)24-49)45-30-6-2-27(3-7-30)25-56(53,54)33-13-17-48(18-14-33)32-22-50(23-32)31-8-4-28(5-9-31)34-10-11-37(51)47-39(34)52/h2-9,20-21,32-34,42H,10-19,22-25H2,1H3,(H,44,45,46)(H,47,51,52)
• InChIKey: UFEKEWRFDKOYAV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 161.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177363443) is 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(N2CCc3cnc(Nc4ccc(CS(=O)(=O)C5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)cc7)C6)CC5)cc4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is UFEKEWRFDKOYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N9O5S/c1-26-36(21-43-40-38(26)42-15-19-55-40)49-16-12-29-20-44-41(46-35(29)24-49)45-30-6-2-27(3-7-30)25-56(53,54)33-13-17-48(18-14-33)32-22-50(23-32)31-8-4-28(5-9-31)34-10-11-37(51)47-39(34)52/h2-9,20-21,32-34,42H,10-19,22-25H2,1H3,(H,44,45,46)(H,47,51,52).

What are the key properties of 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 777.95 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[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]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177363443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).