N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine

C20H22N6O — CID 164515203

IUPACN'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ncc2c(-c3cccc(-c4c(C)noc4C)c3)c[nH]c2n1
InChIInChI=1S/C20H22N6O/c1-12-18(13(2)27-26-12)15-6-4-5-14(9-15)16-10-23-19-17(16)11-24-20(25-19)22-8-7-21-3/h4-6,9-11,21H,7-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyAEUPYAWPQCZMFB-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.53
Rot. Bonds6

About N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine

N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine (PubChem CID 164515203) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine
PubChem CID164515203
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ncc2c(-c3cccc(-c4c(C)noc4C)c3)c[nH]c2n1
InChIInChI=1S/C20H22N6O/c1-12-18(13(2)27-26-12)15-6-4-5-14(9-15)16-10-23-19-17(16)11-24-20(25-19)22-8-7-21-3/h4-6,9-11,21H,7-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyAEUPYAWPQCZMFB-UHFFFAOYSA-N
XLogP3.53
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine (CID 164515203) is N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine is CNCCNc1ncc2c(-c3cccc(-c4c(C)noc4C)c3)c[nH]c2n1.
What is the InChIKey of N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is AEUPYAWPQCZMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-12-18(13(2)27-26-12)15-6-4-5-14(9-15)16-10-23-19-17(16)11-24-20(25-19)22-8-7-21-3/h4-6,9-11,21H,7-8H2,1-3H3,(H2,22,23,24,25).
What are the key properties of N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine?
N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 362.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 164515203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).