1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C39H44N12O4 — CID 177363712

About 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177363712) has the molecular formula C39H44N12O4 and a molecular weight of 744.86 g/mol. Its IUPAC name is 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177363712
• Molecular Formula: C39H44N12O4
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.36
• IUPAC Name: 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4cncc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)c4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C39H44N12O4/c1-25-33(21-42-37-36(25)41-8-15-55-37)49-9-6-27-19-43-38(45-32(27)24-49)44-28-16-26(18-40-20-28)17-35(53)48-13-11-47(12-14-48)31-22-50(23-31)29-2-4-30(5-3-29)51-10-7-34(52)46-39(51)54/h2-5,16,18-21,31,41H,6-15,17,22-24H2,1H3,(H,43,44,45)(H,46,52,54)
• InChIKey: JEXIVELPLNKIDK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 164.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177363712) is 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1c(N2CCc3cnc(Nc4cncc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)CC5)c4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is JEXIVELPLNKIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N12O4/c1-25-33(21-42-37-36(25)41-8-15-55-37)49-9-6-27-19-43-38(45-32(27)24-49)44-28-16-26(18-40-20-28)17-35(53)48-13-11-47(12-14-48)31-22-50(23-31)29-2-4-30(5-3-29)51-10-7-34(52)46-39(51)54/h2-5,16,18-21,31,41H,6-15,17,22-24H2,1H3,(H,43,44,45)(H,46,52,54).

What are the key properties of 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 744.86 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[2-[5-[[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]-3-pyridinyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).