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

C28H48N8O4 — CID 16756415

IUPAC2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCC3)c2n1
InChIInChI=1S/C28H48N8O4/c37-19-15-35(16-20-38)27-30-24-23(25(31-27)33-11-7-3-1-4-8-12-33)29-28(36(17-21-39)18-22-40)32-26(24)34-13-9-5-2-6-10-14-34/h37-40H,1-22H2
InChIKeyKXOCTHJHIGLQKJ-UHFFFAOYSA-N
MW560.74 g/mol
LogP1.54
Rot. Bonds12

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

2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16756415) has the molecular formula C28H48N8O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[[4,8-bis(azocan-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(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16756415
Molecular FormulaC28H48N8O4
Molecular Weight560.74 g/mol
Exact Mass560.38
IUPAC Name2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(N2CCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCC3)c2n1
InChIInChI=1S/C28H48N8O4/c37-19-15-35(16-20-38)27-30-24-23(25(31-27)33-11-7-3-1-4-8-12-33)29-28(36(17-21-39)18-22-40)32-26(24)34-13-9-5-2-6-10-14-34/h37-40H,1-22H2
InChIKeyKXOCTHJHIGLQKJ-UHFFFAOYSA-N
XLogP1.54
TPSA145.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 51.54
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(azocan-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(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16756415) is 2-[[4,8-bis(azocan-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(azocan-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(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(N2CCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCC3)c2n1.
What is the InChIKey of 2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is KXOCTHJHIGLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8O4/c37-19-15-35(16-20-38)27-30-24-23(25(31-27)33-11-7-3-1-4-8-12-33)29-28(36(17-21-39)18-22-40)32-26(24)34-13-9-5-2-6-10-14-34/h37-40H,1-22H2.
What are the key properties of 2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 560.74 g/mol, XLogP of 1.54, 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(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16756415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).