1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea

C16H17ClN6O — CID 10132286

IUPAC1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2[nH]ccc12
InChIInChI=1S/C16H17ClN6O/c1-18-16(24)21-8-7-20-15-12-5-6-19-14(12)22-13(23-15)10-3-2-4-11(17)9-10/h2-6,9H,7-8H2,1H3,(H2,18,21,24)(H2,19,20,22,23)
InChIKeyIMLSAFIZTHKKEP-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.62
Rot. Bonds5

About 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea

1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea (PubChem CID 10132286) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea
PubChem CID10132286
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2[nH]ccc12
InChIInChI=1S/C16H17ClN6O/c1-18-16(24)21-8-7-20-15-12-5-6-19-14(12)22-13(23-15)10-3-2-4-11(17)9-10/h2-6,9H,7-8H2,1H3,(H2,18,21,24)(H2,19,20,22,23)
InChIKeyIMLSAFIZTHKKEP-UHFFFAOYSA-N
XLogP2.62
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea (CID 10132286) is 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea is CNC(=O)NCCNc1nc(-c2cccc(Cl)c2)nc2[nH]ccc12.
What is the InChIKey of 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea?
The InChIKey is IMLSAFIZTHKKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-18-16(24)21-8-7-20-15-12-5-6-19-14(12)22-13(23-15)10-3-2-4-11(17)9-10/h2-6,9H,7-8H2,1H3,(H2,18,21,24)(H2,19,20,22,23).
What are the key properties of 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea?
1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea has a molecular weight of 344.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-methylurea is sourced from PubChem (CID 10132286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).