1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

C19H20ClN5O — CID 59633608

IUPAC1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20ClN5O/c1-12(26)24-8-6-15(7-9-24)25-10-16(13-2-4-14(20)5-3-13)17-18(21)22-11-23-19(17)25/h2-5,10-11,15H,6-9H2,1H3,(H2,21,22,23)
InChIKeyYJRJZPKYYBGPQB-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.52
Rot. Bonds2

About 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 59633608) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
PubChem CID59633608
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20ClN5O/c1-12(26)24-8-6-15(7-9-24)25-10-16(13-2-4-14(20)5-3-13)17-18(21)22-11-23-19(17)25/h2-5,10-11,15H,6-9H2,1H3,(H2,21,22,23)
InChIKeyYJRJZPKYYBGPQB-UHFFFAOYSA-N
XLogP3.52
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 59633608) is 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The InChIKey is YJRJZPKYYBGPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12(26)24-8-6-15(7-9-24)25-10-16(13-2-4-14(20)5-3-13)17-18(21)22-11-23-19(17)25/h2-5,10-11,15H,6-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 369.86 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59633608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).