5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine

C34H40N16O4 — CID 70267469

IUPAC5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
SMILESCOCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H40N16O4/c1-20-23(15-36-31(35)41-20)26-28-30(46-34(44-26)48-6-11-53-12-7-48)50(19-40-28)24(17-51-2)42-32-37-13-21(14-38-32)25-27-29(49(18-39-27)22-3-8-54-16-22)45-33(43-25)47-4-9-52-10-5-47/h13-15,18-19,22,24H,3-12,16-17H2,1-2H3,(H2,35,36,41)(H,37,38,42)
InChIKeyWMQKGAGRYJIPGH-UHFFFAOYSA-N
MW736.80 g/mol
LogP1.66
Rot. Bonds10

About 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine

5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine (PubChem CID 70267469) has the molecular formula C34H40N16O4 and a molecular weight of 736.80 g/mol. Its IUPAC name is 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
PubChem CID70267469
Molecular FormulaC34H40N16O4
Molecular Weight736.80 g/mol
Exact Mass736.34
IUPAC Name5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
SMILESCOCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H40N16O4/c1-20-23(15-36-31(35)41-20)26-28-30(46-34(44-26)48-6-11-53-12-7-48)50(19-40-28)24(17-51-2)42-32-37-13-21(14-38-32)25-27-29(49(18-39-27)22-3-8-54-16-22)45-33(43-25)47-4-9-52-10-5-47/h13-15,18-19,22,24H,3-12,16-17H2,1-2H3,(H2,35,36,41)(H,37,38,42)
InChIKeyWMQKGAGRYJIPGH-UHFFFAOYSA-N
XLogP1.66
TPSA220.21 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The IUPAC name of 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine (CID 70267469) is 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The canonical SMILES for 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine is COCC(Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The InChIKey is WMQKGAGRYJIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N16O4/c1-20-23(15-36-31(35)41-20)26-28-30(46-34(44-26)48-6-11-53-12-7-48)50(19-40-28)24(17-51-2)42-32-37-13-21(14-38-32)25-27-29(49(18-39-27)22-3-8-54-16-22)45-33(43-25)47-4-9-52-10-5-47/h13-15,18-19,22,24H,3-12,16-17H2,1-2H3,(H2,35,36,41)(H,37,38,42).
What are the key properties of 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine has a molecular weight of 736.80 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[2-methoxy-1-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]ethyl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 70267469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).