5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine

C20H27N9O2 — CID 66909825

IUPAC5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCN4CCOCC4)c3n2)cn1
InChIInChI=1S/C20H27N9O2/c21-20-22-12-15(13-23-20)17-25-18(28-6-10-31-11-7-28)16-19(26-17)29(14-24-16)3-1-2-27-4-8-30-9-5-27/h12-14H,1-11H2,(H2,21,22,23)
InChIKeyBWYJAJVRZQAFJY-UHFFFAOYSA-N
MW425.50 g/mol
LogP0.42
Rot. Bonds6

About 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine

5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 66909825) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
PubChem CID66909825
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCN4CCOCC4)c3n2)cn1
InChIInChI=1S/C20H27N9O2/c21-20-22-12-15(13-23-20)17-25-18(28-6-10-31-11-7-28)16-19(26-17)29(14-24-16)3-1-2-27-4-8-30-9-5-27/h12-14H,1-11H2,(H2,21,22,23)
InChIKeyBWYJAJVRZQAFJY-UHFFFAOYSA-N
XLogP0.42
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine (CID 66909825) is 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCN4CCOCC4)c3n2)cn1.
What is the InChIKey of 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is BWYJAJVRZQAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O2/c21-20-22-12-15(13-23-20)17-25-18(28-6-10-31-11-7-28)16-19(26-17)29(14-24-16)3-1-2-27-4-8-30-9-5-27/h12-14H,1-11H2,(H2,21,22,23).
What are the key properties of 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine?
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 425.50 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 66909825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).