4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C28H31FN8O — CID 138487938

IUPAC4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1C(=O)Nc2ncnc(N3CC=C(c4nc(-c5cncc(F)c5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C28H31FN8O/c1-18-24-26(35-28(18)38)32-17-33-27(24)37-11-6-19(7-12-37)25-23(31-8-13-36-9-2-3-10-36)5-4-22(34-25)20-14-21(29)16-30-15-20/h4-6,14-18,31H,2-3,7-13H2,1H3,(H,32,33,35,38)
InChIKeyODJSVDFNMHNNSU-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.93
Rot. Bonds7

About 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487938) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID138487938
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1C(=O)Nc2ncnc(N3CC=C(c4nc(-c5cncc(F)c5)ccc4NCCN4CCCC4)CC3)c21
InChIInChI=1S/C28H31FN8O/c1-18-24-26(35-28(18)38)32-17-33-27(24)37-11-6-19(7-12-37)25-23(31-8-13-36-9-2-3-10-36)5-4-22(34-25)20-14-21(29)16-30-15-20/h4-6,14-18,31H,2-3,7-13H2,1H3,(H,32,33,35,38)
InChIKeyODJSVDFNMHNNSU-UHFFFAOYSA-N
XLogP3.93
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 138487938) is 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is CC1C(=O)Nc2ncnc(N3CC=C(c4nc(-c5cncc(F)c5)ccc4NCCN4CCCC4)CC3)c21.
What is the InChIKey of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ODJSVDFNMHNNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-18-24-26(35-28(18)38)32-17-33-27(24)37-11-6-19(7-12-37)25-23(31-8-13-36-9-2-3-10-36)5-4-22(34-25)20-14-21(29)16-30-15-20/h4-6,14-18,31H,2-3,7-13H2,1H3,(H,32,33,35,38).
What are the key properties of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 514.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).