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

C29H35FN8O2 — CID 138487946

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

4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 138487946) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-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-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 138487946
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: 4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1cc(-c2ccc(NCCN3CCCC3)c(C3CCN(c4ncnc5c4C(C)C(=O)N5)CC3)n2)c(F)cn1
• InChI: InChI=1S/C29H35FN8O2/c1-18-25-27(36-29(18)39)33-17-34-28(25)38-12-7-19(8-13-38)26-23(31-9-14-37-10-3-4-11-37)6-5-22(35-26)20-15-24(40-2)32-16-21(20)30/h5-6,15-19,31H,3-4,7-14H2,1-2H3,(H,33,34,36,39)
• InChIKey: NNEGEHDJOHHIGP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-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-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 138487946) is 4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-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-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-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-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is COc1cc(-c2ccc(NCCN3CCCC3)c(C3CCN(c4ncnc5c4C(C)C(=O)N5)CC3)n2)c(F)cn1.

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

The InChIKey is NNEGEHDJOHHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-18-25-27(36-29(18)39)33-17-34-28(25)38-12-7-19(8-13-38)26-23(31-9-14-37-10-3-4-11-37)6-5-22(35-26)20-15-24(40-2)32-16-21(20)30/h5-6,15-19,31H,3-4,7-14H2,1-2H3,(H,33,34,36,39).

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

4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 546.65 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(5-fluoro-2-methoxy-4-pyridinyl)-3-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 138487946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).