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

C24H28N8O2 — CID 11826662

IUPAC2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESOCCNc1nc(NCc2ccccc2)c2nc(NCCO)nc(NCc3ccccc3)c2n1
InChIInChI=1S/C24H28N8O2/c33-13-11-25-23-30-20-19(21(31-23)27-15-17-7-3-1-4-8-17)29-24(26-12-14-34)32-22(20)28-16-18-9-5-2-6-10-18/h1-10,33-34H,11-16H2,(H2,25,27,30,31)(H2,26,28,29,32)
InChIKeyRFIXOEOHIAUALA-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.45
Rot. Bonds12

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

2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 11826662) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID11826662
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILESOCCNc1nc(NCc2ccccc2)c2nc(NCCO)nc(NCc3ccccc3)c2n1
InChIInChI=1S/C24H28N8O2/c33-13-11-25-23-30-20-19(21(31-23)27-15-17-7-3-1-4-8-17)29-24(26-12-14-34)32-22(20)28-16-18-9-5-2-6-10-18/h1-10,33-34H,11-16H2,(H2,25,27,30,31)(H2,26,28,29,32)
InChIKeyRFIXOEOHIAUALA-UHFFFAOYSA-N
XLogP2.45
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol (CID 11826662) is 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is OCCNc1nc(NCc2ccccc2)c2nc(NCCO)nc(NCc3ccccc3)c2n1.
What is the InChIKey of 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is RFIXOEOHIAUALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c33-13-11-25-23-30-20-19(21(31-23)27-15-17-7-3-1-4-8-17)29-24(26-12-14-34)32-22(20)28-16-18-9-5-2-6-10-18/h1-10,33-34H,11-16H2,(H2,25,27,30,31)(H2,26,28,29,32).
What are the key properties of 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 460.54 g/mol, XLogP of 2.45, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis(benzylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 11826662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).