5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine

C33H39N17O2 — CID 70269089

IUPAC5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
SMILESCCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C33H39N17O2/c1-2-23(50-19-41-27-24(20-13-36-30(34)37-14-20)43-33(46-29(27)50)48-7-11-52-12-8-48)42-31-38-15-21(16-39-31)25-26-28(49(18-40-26)22-3-4-35-17-22)45-32(44-25)47-5-9-51-10-6-47/h13-16,18-19,22-23,35H,2-12,17H2,1H3,(H2,34,36,37)(H,38,39,42)
InChIKeyRARAYFDCSQIIJU-UHFFFAOYSA-N
MW705.79 g/mol
LogP1.69
Rot. Bonds9

About 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine

5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine (PubChem CID 70269089) has the molecular formula C33H39N17O2 and a molecular weight of 705.79 g/mol. Its IUPAC name is 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
PubChem CID70269089
Molecular FormulaC33H39N17O2
Molecular Weight705.79 g/mol
Exact Mass705.35
IUPAC Name5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
SMILESCCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C33H39N17O2/c1-2-23(50-19-41-27-24(20-13-36-30(34)37-14-20)43-33(46-29(27)50)48-7-11-52-12-8-48)42-31-38-15-21(16-39-31)25-26-28(49(18-40-26)22-3-4-35-17-22)45-32(44-25)47-5-9-51-10-6-47/h13-16,18-19,22-23,35H,2-12,17H2,1H3,(H2,34,36,37)(H,38,39,42)
InChIKeyRARAYFDCSQIIJU-UHFFFAOYSA-N
XLogP1.69
TPSA213.78 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.79
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine (CID 70269089) is 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine is CCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine?
The InChIKey is RARAYFDCSQIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N17O2/c1-2-23(50-19-41-27-24(20-13-36-30(34)37-14-20)43-33(46-29(27)50)48-7-11-52-12-8-48)42-31-38-15-21(16-39-31)25-26-28(49(18-40-26)22-3-4-35-17-22)45-32(44-25)47-5-9-51-10-6-47/h13-16,18-19,22-23,35H,2-12,17H2,1H3,(H2,34,36,37)(H,38,39,42).
What are the key properties of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine?
5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine has a molecular weight of 705.79 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70269089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).