5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine

C28H29N9O2 — CID 167155597

About 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine

5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine (PubChem CID 167155597) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine
• PubChem CID: 167155597
• Molecular Formula: C28H29N9O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine
• SMILES: C/C=C(\NC)c1ccc(Nc2nc(Nc3ccc4nccnc4c3N(C)C)c3cc[nH]c3n2)c2c1OCCO2
• InChI: InChI=1S/C28H29N9O2/c1-5-18(29-2)16-6-7-21(25-24(16)38-14-15-39-25)34-28-35-26-17(10-11-32-26)27(36-28)33-20-9-8-19-22(23(20)37(3)4)31-13-12-30-19/h5-13,29H,14-15H2,1-4H3,(H3,32,33,34,35,36)/b18-5-
• InChIKey: NLNLFORJJAWFAR-DVZOWYKESA-N
• XLogP: 4.81
• TPSA: 125.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine?

The IUPAC name of 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine (CID 167155597) is 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine.

What is the SMILES notation for 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine?

The canonical SMILES for 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine is C/C=C(\NC)c1ccc(Nc2nc(Nc3ccc4nccnc4c3N(C)C)c3cc[nH]c3n2)c2c1OCCO2.

What is the InChIKey of 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine?

The InChIKey is NLNLFORJJAWFAR-DVZOWYKESA-N. The full InChI is InChI=1S/C28H29N9O2/c1-5-18(29-2)16-6-7-21(25-24(16)38-14-15-39-25)34-28-35-26-17(10-11-32-26)27(36-28)33-20-9-8-19-22(23(20)37(3)4)31-13-12-30-19/h5-13,29H,14-15H2,1-4H3,(H3,32,33,34,35,36)/b18-5-.

What are the key properties of 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine?

5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine has a molecular weight of 523.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N-dimethyl-6-N-[2-[[8-[(Z)-1-(methylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]quinoxaline-5,6-diamine is sourced from PubChem (CID 167155597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).