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

C26H44N8O4 — CID 16756414

IUPAC2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCC3)c2n1
InChIInChI=1S/C26H44N8O4/c35-17-13-33(14-18-36)25-28-22-21(23(29-25)31-9-5-1-2-6-10-31)27-26(34(15-19-37)16-20-38)30-24(22)32-11-7-3-4-8-12-32/h35-38H,1-20H2
InChIKeyWSEAZYUGMYRQEP-UHFFFAOYSA-N
MW532.69 g/mol
LogP0.76
Rot. Bonds12

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

2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16756414) has the molecular formula C26H44N8O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16756414
Molecular FormulaC26H44N8O4
Molecular Weight532.69 g/mol
Exact Mass532.35
IUPAC Name2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCC3)c2n1
InChIInChI=1S/C26H44N8O4/c35-17-13-33(14-18-36)25-28-22-21(23(29-25)31-9-5-1-2-6-10-31)27-26(34(15-19-37)16-20-38)30-24(22)32-11-7-3-4-8-12-32/h35-38H,1-20H2
InChIKeyWSEAZYUGMYRQEP-UHFFFAOYSA-N
XLogP0.76
TPSA145.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16756414) is 2-[[4,8-bis(azepan-1-yl)-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(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(N2CCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCC3)c2n1.
What is the InChIKey of 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is WSEAZYUGMYRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N8O4/c35-17-13-33(14-18-36)25-28-22-21(23(29-25)31-9-5-1-2-6-10-31)27-26(34(15-19-37)16-20-38)30-24(22)32-11-7-3-4-8-12-32/h35-38H,1-20H2.
What are the key properties of 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 532.69 g/mol, XLogP of 0.76, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,8-bis(azepan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16756414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).