2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C32H44N8O8 — CID 11765014

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 11765014) has the molecular formula C32H44N8O8 and a molecular weight of 668.75 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 11765014
• Molecular Formula: C32H44N8O8
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.33
• IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: COc1ccc(CNc2nc(N(CCO)CCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(N(CCO)CCO)nc23)cc1OC
• InChI: InChI=1S/C32H44N8O8/c1-45-23-7-5-21(17-25(23)47-3)19-33-29-27-28(36-31(37-29)39(9-13-41)10-14-42)30(38-32(35-27)40(11-15-43)12-16-44)34-20-22-6-8-24(46-2)26(18-22)48-4/h5-8,17-18,41-44H,9-16,19-20H2,1-4H3,(H,33,36,37)(H,34,35,38)
• InChIKey: AZQDUJLLPJHXJW-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 199.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 11765014) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is COc1ccc(CNc2nc(N(CCO)CCO)nc3c(NCc4ccc(OC)c(OC)c4)nc(N(CCO)CCO)nc23)cc1OC.

What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The InChIKey is AZQDUJLLPJHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O8/c1-45-23-7-5-21(17-25(23)47-3)19-33-29-27-28(36-31(37-29)39(9-13-41)10-14-42)30(38-32(35-27)40(11-15-43)12-16-44)34-20-22-6-8-24(46-2)26(18-22)48-4/h5-8,17-18,41-44H,9-16,19-20H2,1-4H3,(H,33,36,37)(H,34,35,38).

What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 668.75 g/mol, XLogP of 1.26, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(3,4-dimethoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 11765014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).