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

C46H56N8O8 — CID 11285926

IUPAC2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCOc1ccc(CN(Cc2ccccc2)c2nc(N(CCO)CCO)nc3c(N(Cc4ccccc4)Cc4ccc(OC)c(OC)c4)nc(N(CCO)CCO)nc23)cc1OC
InChIInChI=1S/C46H56N8O8/c1-59-37-17-15-35(27-39(37)61-3)31-53(29-33-11-7-5-8-12-33)43-41-42(48-45(49-43)51(19-23-55)20-24-56)44(50-46(47-41)52(21-25-57)22-26-58)54(30-34-13-9-6-10-14-34)32-36-16-18-38(60-2)40(28-36)62-4/h5-18,27-28,55-58H,19-26,29-32H2,1-4H3
InChIKeyOTRBTQJMMIMQTJ-UHFFFAOYSA-N
MW849.00 g/mol
LogP4.45
Rot. Bonds24

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

2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 11285926) has the molecular formula C46H56N8O8 and a molecular weight of 849.00 g/mol. Its IUPAC name is 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID11285926
Molecular FormulaC46H56N8O8
Molecular Weight849.00 g/mol
Exact Mass848.42
IUPAC Name2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCOc1ccc(CN(Cc2ccccc2)c2nc(N(CCO)CCO)nc3c(N(Cc4ccccc4)Cc4ccc(OC)c(OC)c4)nc(N(CCO)CCO)nc23)cc1OC
InChIInChI=1S/C46H56N8O8/c1-59-37-17-15-35(27-39(37)61-3)31-53(29-33-11-7-5-8-12-33)43-41-42(48-45(49-43)51(19-23-55)20-24-56)44(50-46(47-41)52(21-25-57)22-26-58)54(30-34-13-9-6-10-14-34)32-36-16-18-38(60-2)40(28-36)62-4/h5-18,27-28,55-58H,19-26,29-32H2,1-4H3
InChIKeyOTRBTQJMMIMQTJ-UHFFFAOYSA-N
XLogP4.45
TPSA182.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

2,6-dichloro-4-N,4-N,8-N,8-N-tetrakis[(3,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 11457132
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
2-[benzyl-(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol
CID 80902590
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
bis(4-N,4-N-dibenzyl-6-(3,4-dimethoxyphenyl)pteridine-2,4-diamine);hydrate
CID 87999021
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
2-[(5-amino-6-methoxy-2-pyridinyl)-benzylamino]ethanol
CID 62114263
N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037375
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
1-[benzyl(methyl)amino]-3-[(3,4-dimethoxyphenyl)methyl-ethylamino]propan-2-ol
CID 47092518

Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 11285926) is 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is COc1ccc(CN(Cc2ccccc2)c2nc(N(CCO)CCO)nc3c(N(Cc4ccccc4)Cc4ccc(OC)c(OC)c4)nc(N(CCO)CCO)nc23)cc1OC.
What is the InChIKey of 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is OTRBTQJMMIMQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O8/c1-59-37-17-15-35(27-39(37)61-3)31-53(29-33-11-7-5-8-12-33)43-41-42(48-45(49-43)51(19-23-55)20-24-56)44(50-46(47-41)52(21-25-57)22-26-58)54(30-34-13-9-6-10-14-34)32-36-16-18-38(60-2)40(28-36)62-4/h5-18,27-28,55-58H,19-26,29-32H2,1-4H3.
What are the key properties of 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 849.00 g/mol, XLogP of 4.45, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 11285926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).