5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine

C17H13Cl2FN6 — CID 138711071

IUPAC5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(Cl)c2cnc(Nc3cn(-c4ccc(F)cc4)nc3Cl)nc21
InChIInChI=1S/C17H13Cl2FN6/c1-2-25-8-13(18)12-7-21-17(23-16(12)25)22-14-9-26(24-15(14)19)11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyMUCPREWXTDQSRE-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.83
Rot. Bonds4

About 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine

5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 138711071) has the molecular formula C17H13Cl2FN6 and a molecular weight of 391.24 g/mol. Its IUPAC name is 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID138711071
Molecular FormulaC17H13Cl2FN6
Molecular Weight391.24 g/mol
Exact Mass390.06
IUPAC Name5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(Cl)c2cnc(Nc3cn(-c4ccc(F)cc4)nc3Cl)nc21
InChIInChI=1S/C17H13Cl2FN6/c1-2-25-8-13(18)12-7-21-17(23-16(12)25)22-14-9-26(24-15(14)19)11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyMUCPREWXTDQSRE-UHFFFAOYSA-N
XLogP4.83
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine (CID 138711071) is 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine is CCn1cc(Cl)c2cnc(Nc3cn(-c4ccc(F)cc4)nc3Cl)nc21.
What is the InChIKey of 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MUCPREWXTDQSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN6/c1-2-25-8-13(18)12-7-21-17(23-16(12)25)22-14-9-26(24-15(14)19)11-5-3-10(20)4-6-11/h3-9H,2H2,1H3,(H,21,22,23).
What are the key properties of 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 391.24 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138711071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).