2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide

C31H48N10O6 — CID 142467575

IUPAC2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide
SMILESCNCCOCCOCCOCCN.CNc1nc2cc(-c3nn(CCCCNC(=O)CCC=O)c4ncnc(NC)c34)ccc2o1
InChIInChI=1S/C22H26N8O3.C9H22N2O3/c1-23-20-18-19(14-7-8-16-15(12-14)28-22(24-2)33-16)29-30(21(18)27-13-26-20)10-4-3-9-25-17(32)6-5-11-31;1-11-3-5-13-7-9-14-8-6-12-4-2-10/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,28)(H,25,32)(H,23,26,27);11H,2-10H2,1H3
InChIKeyUBOGCNLIKHCEGB-UHFFFAOYSA-N
MW656.79 g/mol
LogP1.81
Rot. Bonds22

About 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide

2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide (PubChem CID 142467575) has the molecular formula C31H48N10O6 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide
PubChem CID142467575
Molecular FormulaC31H48N10O6
Molecular Weight656.79 g/mol
Exact Mass656.38
IUPAC Name2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide
SMILESCNCCOCCOCCOCCN.CNc1nc2cc(-c3nn(CCCCNC(=O)CCC=O)c4ncnc(NC)c34)ccc2o1
InChIInChI=1S/C22H26N8O3.C9H22N2O3/c1-23-20-18-19(14-7-8-16-15(12-14)28-22(24-2)33-16)29-30(21(18)27-13-26-20)10-4-3-9-25-17(32)6-5-11-31;1-11-3-5-13-7-9-14-8-6-12-4-2-10/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,28)(H,25,32)(H,23,26,27);11H,2-10H2,1H3
InChIKeyUBOGCNLIKHCEGB-UHFFFAOYSA-N
XLogP1.81
TPSA205.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide?
The IUPAC name of 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide (CID 142467575) is 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide.
What is the SMILES notation for 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide?
The canonical SMILES for 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide is CNCCOCCOCCOCCN.CNc1nc2cc(-c3nn(CCCCNC(=O)CCC=O)c4ncnc(NC)c34)ccc2o1.
What is the InChIKey of 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide?
The InChIKey is UBOGCNLIKHCEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3.C9H22N2O3/c1-23-20-18-19(14-7-8-16-15(12-14)28-22(24-2)33-16)29-30(21(18)27-13-26-20)10-4-3-9-25-17(32)6-5-11-31;1-11-3-5-13-7-9-14-8-6-12-4-2-10/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,28)(H,25,32)(H,23,26,27);11H,2-10H2,1H3.
What are the key properties of 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide?
2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide has a molecular weight of 656.79 g/mol, XLogP of 1.81, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanamine;N-[4-[4-(methylamino)-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-4-oxobutanamide is sourced from PubChem (CID 142467575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).