2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

C32H40N8O4 — CID 11433395

About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 11433395) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)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-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 11433395
• Molecular Formula: C32H40N8O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.32
• IUPAC Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
• SMILES: OCCN(CCO)c1nc(N2CCc3ccccc3C2)c2nc(N(CCO)CCO)nc(N3CCc4ccccc4C3)c2n1
• InChI: InChI=1S/C32H40N8O4/c41-17-13-37(14-18-42)31-34-28-27(29(35-31)39-11-9-23-5-1-3-7-25(23)21-39)33-32(38(15-19-43)16-20-44)36-30(28)40-12-10-24-6-2-4-8-26(24)22-40/h1-8,41-44H,9-22H2
• InChIKey: DSODIEJFYRNJPP-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 145.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)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-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 11433395) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)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-dihydro-1H-isoquinolin-2-yl)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-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(N2CCc3ccccc3C2)c2nc(N(CCO)CCO)nc(N3CCc4ccccc4C3)c2n1.

What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

The InChIKey is DSODIEJFYRNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c41-17-13-37(14-18-42)31-34-28-27(29(35-31)39-11-9-23-5-1-3-7-25(23)21-39)33-32(38(15-19-43)16-20-44)36-30(28)40-12-10-24-6-2-4-8-26(24)22-40/h1-8,41-44H,9-22H2.

What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?

2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 600.72 g/mol, XLogP of 1.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 11433395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).