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

C26H32N8O4 — CID 11226173

IUPAC2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)cc4)nc(NCCO)nc23)cc1
InChIInChI=1S/C26H32N8O4/c1-37-19-7-3-17(4-8-19)15-29-23-21-22(32-25(33-23)27-11-13-35)24(34-26(31-21)28-12-14-36)30-16-18-5-9-20(38-2)10-6-18/h3-10,35-36H,11-16H2,1-2H3,(H2,27,29,32,33)(H2,28,30,31,34)
InChIKeyOLCNVFPPSKUPAH-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.47
Rot. Bonds14

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

2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 11226173) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID11226173
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)cc4)nc(NCCO)nc23)cc1
InChIInChI=1S/C26H32N8O4/c1-37-19-7-3-17(4-8-19)15-29-23-21-22(32-25(33-23)27-11-13-35)24(34-26(31-21)28-12-14-36)30-16-18-5-9-20(38-2)10-6-18/h3-10,35-36H,11-16H2,1-2H3,(H2,27,29,32,33)(H2,28,30,31,34)
InChIKeyOLCNVFPPSKUPAH-UHFFFAOYSA-N
XLogP2.47
TPSA158.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 11226173) is 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is COc1ccc(CNc2nc(NCCO)nc3c(NCc4ccc(OC)cc4)nc(NCCO)nc23)cc1.
What is the InChIKey of 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is OLCNVFPPSKUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-37-19-7-3-17(4-8-19)15-29-23-21-22(32-25(33-23)27-11-13-35)24(34-26(31-21)28-12-14-36)30-16-18-5-9-20(38-2)10-6-18/h3-10,35-36H,11-16H2,1-2H3,(H2,27,29,32,33)(H2,28,30,31,34).
What are the key properties of 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 520.59 g/mol, XLogP of 2.47, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethylamino)-4,8-bis[(4-methoxyphenyl)methylamino]pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 11226173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).