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

C32H44N8O6 — CID 11399485

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

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 11399485) has the molecular formula C32H44N8O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-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[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 11399485
• Molecular Formula: C32H44N8O6
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.34
• IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: COc1ccc(CN(C)c2nc(N(CCO)CCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(N(CCO)CCO)nc23)cc1
• InChI: InChI=1S/C32H44N8O6/c1-37(21-23-5-9-25(45-3)10-6-23)29-27-28(34-31(35-29)39(13-17-41)14-18-42)30(36-32(33-27)40(15-19-43)16-20-44)38(2)22-24-7-11-26(46-4)12-8-24/h5-12,41-44H,13-22H2,1-4H3
• InChIKey: MCZJHBJIGMDHGO-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 163.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-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[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 11399485) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-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[(4-methoxyphenyl)methyl-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[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is COc1ccc(CN(C)c2nc(N(CCO)CCO)nc3c(N(C)Cc4ccc(OC)cc4)nc(N(CCO)CCO)nc23)cc1.

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

The InChIKey is MCZJHBJIGMDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O6/c1-37(21-23-5-9-25(45-3)10-6-23)29-27-28(34-31(35-29)39(13-17-41)14-18-42)30(36-32(33-27)40(15-19-43)16-20-44)38(2)22-24-7-11-26(46-4)12-8-24/h5-12,41-44H,13-22H2,1-4H3.

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

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 636.75 g/mol, XLogP of 1.29, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 11399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).