1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

C22H25ClN6O2 — CID 164612893

IUPAC1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-13(30)27-4-6-28(7-5-27)15-9-16(10-15)29-11-17(14-2-3-18(23)19(31)8-14)20-21(24)25-12-26-22(20)29/h2-3,8,11-12,15-16,31H,4-7,9-10H2,1H3,(H2,24,25,26)
InChIKeyHLOASMXRJBZZAG-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 164612893) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
PubChem CID164612893
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C22H25ClN6O2/c1-13(30)27-4-6-28(7-5-27)15-9-16(10-15)29-11-17(14-2-3-18(23)19(31)8-14)20-21(24)25-12-26-22(20)29/h2-3,8,11-12,15-16,31H,4-7,9-10H2,1H3,(H2,24,25,26)
InChIKeyHLOASMXRJBZZAG-UHFFFAOYSA-N
XLogP2.91
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (CID 164612893) is 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The InChIKey is HLOASMXRJBZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-13(30)27-4-6-28(7-5-27)15-9-16(10-15)29-11-17(14-2-3-18(23)19(31)8-14)20-21(24)25-12-26-22(20)29/h2-3,8,11-12,15-16,31H,4-7,9-10H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 440.94 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-(4-chloro-3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164612893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).