2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

C17H19ClN4O2 — CID 110431195

IUPAC2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1cc2c(NCCOCCO)nc(-c3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C17H19ClN4O2/c1-11-9-14-16(19-5-7-24-8-6-23)21-15(22-17(14)20-11)12-3-2-4-13(18)10-12/h2-4,9-10,23H,5-8H2,1H3,(H2,19,20,21,22)
InChIKeyBJHQBLRLJIJDDH-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.01
Rot. Bonds7

About 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (PubChem CID 110431195) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
PubChem CID110431195
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1cc2c(NCCOCCO)nc(-c3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C17H19ClN4O2/c1-11-9-14-16(19-5-7-24-8-6-23)21-15(22-17(14)20-11)12-3-2-4-13(18)10-12/h2-4,9-10,23H,5-8H2,1H3,(H2,19,20,21,22)
InChIKeyBJHQBLRLJIJDDH-UHFFFAOYSA-N
XLogP3.01
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430988
2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10215487
N-(2-methoxyethyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430534
N-butan-2-yl-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430829
2-(3-chlorophenyl)-6-methyl-N-(oxolan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431147
N-(3-methoxypropyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430658
2-(3-chlorophenyl)-N,N-diethyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430830
4-chloro-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-(3-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(1H-imidazol-5-yl)ethanamine
CID 158427682
N-(5-chloro-2-methylphenyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431209
1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea
CID 10132286
2-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]amino]ethanol
CID 86217524
4-chloro-2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 110431245

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (CID 110431195) is 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is Cc1cc2c(NCCOCCO)nc(-c3cccc(Cl)c3)nc2[nH]1.
What is the InChIKey of 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The InChIKey is BJHQBLRLJIJDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11-9-14-16(19-5-7-24-8-6-23)21-15(22-17(14)20-11)12-3-2-4-13(18)10-12/h2-4,9-10,23H,5-8H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol has a molecular weight of 346.82 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 110431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).