4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C29H35FN8O — CID 156543891

About 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 156543891) has the molecular formula C29H35FN8O and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 156543891
• Molecular Formula: C29H35FN8O
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.29
• IUPAC Name: 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1C(=O)Nc2ncnc(N3CCC(c4nc(-c5cncc(F)c5)ccc4NCCCN4CCCC4)CC3)c21
• InChI: InChI=1S/C29H35FN8O/c1-19-25-27(36-29(19)39)33-18-34-28(25)38-13-7-20(8-14-38)26-24(32-9-4-12-37-10-2-3-11-37)6-5-23(35-26)21-15-22(30)17-31-16-21/h5-6,15-20,32H,2-4,7-14H2,1H3,(H,33,34,36,39)
• InChIKey: LAHSODBYWIQBEX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-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-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 156543891) is 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-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-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-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-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is CC1C(=O)Nc2ncnc(N3CCC(c4nc(-c5cncc(F)c5)ccc4NCCCN4CCCC4)CC3)c21.

What is the InChIKey of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is LAHSODBYWIQBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O/c1-19-25-27(36-29(19)39)33-18-34-28(25)38-13-7-20(8-14-38)26-24(32-9-4-12-37-10-2-3-11-37)6-5-23(35-26)21-15-22(30)17-31-16-21/h5-6,15-20,32H,2-4,7-14H2,1H3,(H,33,34,36,39).

What are the key properties of 4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 530.65 g/mol, XLogP of 4.41, 8 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-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 156543891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).