N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine

C17H20N4 — CID 141061988

IUPACN-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(-c2cc3cncnc3[nH]2)c1
InChIInChI=1S/C17H20N4/c1-3-21(4-2)11-13-6-5-7-14(8-13)16-9-15-10-18-12-19-17(15)20-16/h5-10,12H,3-4,11H2,1-2H3,(H,18,19,20)
InChIKeyMMXUQOICPZZPKH-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.47
Rot. Bonds5

About N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine

N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine (PubChem CID 141061988) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine
PubChem CID141061988
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC NameN-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc(-c2cc3cncnc3[nH]2)c1
InChIInChI=1S/C17H20N4/c1-3-21(4-2)11-13-6-5-7-14(8-13)16-9-15-10-18-12-19-17(15)20-16/h5-10,12H,3-4,11H2,1-2H3,(H,18,19,20)
InChIKeyMMXUQOICPZZPKH-UHFFFAOYSA-N
XLogP3.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine (CID 141061988) is N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine is CCN(CC)Cc1cccc(-c2cc3cncnc3[nH]2)c1.
What is the InChIKey of N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine?
The InChIKey is MMXUQOICPZZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-3-21(4-2)11-13-6-5-7-14(8-13)16-9-15-10-18-12-19-17(15)20-16/h5-10,12H,3-4,11H2,1-2H3,(H,18,19,20).
What are the key properties of N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine?
N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine has a molecular weight of 280.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 141061988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).