2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H25N5O2 — CID 135252954

IUPAC2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3cccc(CC(=O)c4ccncc4)c3)nc21
InChIInChI=1S/C24H25N5O2/c1-3-20(4-2)29-22(31)14-18-15-26-24(28-23(18)29)27-19-7-5-6-16(12-19)13-21(30)17-8-10-25-11-9-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLUOJLDUKQFFPKO-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.12
Rot. Bonds8

About 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 135252954) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID135252954
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3cccc(CC(=O)c4ccncc4)c3)nc21
InChIInChI=1S/C24H25N5O2/c1-3-20(4-2)29-22(31)14-18-15-26-24(28-23(18)29)27-19-7-5-6-16(12-19)13-21(30)17-8-10-25-11-9-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLUOJLDUKQFFPKO-UHFFFAOYSA-N
XLogP4.12
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 135252954) is 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(CC(=O)c4ccncc4)c3)nc21.
What is the InChIKey of 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LUOJLDUKQFFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-3-20(4-2)29-22(31)14-18-15-26-24(28-23(18)29)27-19-7-5-6-16(12-19)13-21(30)17-8-10-25-11-9-17/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 415.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-2-pyridin-4-ylethyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 135252954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).