5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole

C29H34FN5O2 — CID 134329316

About 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole

5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole (PubChem CID 134329316) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole.

Molecular Properties

• Compound Name: 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
• PubChem CID: 134329316
• Molecular Formula: C29H34FN5O2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.27
• IUPAC Name: 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole
• SMILES: COc1cc(OC)nc(CN2CCC(c3ccc4[nH]c(-c5cc(C)ncc5F)c(C(C)C)c4c3)CC2)n1
• InChI: InChI=1S/C29H34FN5O2/c1-17(2)28-22-13-20(6-7-24(22)32-29(28)21-12-18(3)31-15-23(21)30)19-8-10-35(11-9-19)16-25-33-26(36-4)14-27(34-25)37-5/h6-7,12-15,17,19,32H,8-11,16H2,1-5H3
• InChIKey: VZXSSXLGGFEZGG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?

The IUPAC name of 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole (CID 134329316) is 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole.

What is the SMILES notation for 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?

The canonical SMILES for 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole is COc1cc(OC)nc(CN2CCC(c3ccc4[nH]c(-c5cc(C)ncc5F)c(C(C)C)c4c3)CC2)n1.

What is the InChIKey of 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?

The InChIKey is VZXSSXLGGFEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-17(2)28-22-13-20(6-7-24(22)32-29(28)21-12-18(3)31-15-23(21)30)19-8-10-35(11-9-19)16-25-33-26(36-4)14-27(34-25)37-5/h6-7,12-15,17,19,32H,8-11,16H2,1-5H3.

What are the key properties of 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole?

5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole has a molecular weight of 503.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperidin-4-yl]-2-(5-fluoro-2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indole is sourced from PubChem (CID 134329316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).