4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one

C28H29F2N7O — CID 134342331

About 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one

4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one (PubChem CID 134342331) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one.

Molecular Properties

• Compound Name: 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one
• PubChem CID: 134342331
• Molecular Formula: C28H29F2N7O
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one
• SMILES: Cc1cc2c(F)cc(-c3nc(Nc4ccc(N5C(=O)CN6CCC5CC6)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H29F2N7O/c1-16(2)36-17(3)10-21-22(29)11-18(12-24(21)36)27-23(30)14-32-28(34-27)33-25-5-4-20(13-31-25)37-19-6-8-35(9-7-19)15-26(37)38/h4-5,10-14,16,19H,6-9,15H2,1-3H3,(H,31,32,33,34)
• InChIKey: IYHRYBDLCRIYEU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one?

The IUPAC name of 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one (CID 134342331) is 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one.

What is the SMILES notation for 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one?

The canonical SMILES for 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one is Cc1cc2c(F)cc(-c3nc(Nc4ccc(N5C(=O)CN6CCC5CC6)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one?

The InChIKey is IYHRYBDLCRIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-16(2)36-17(3)10-21-22(29)11-18(12-24(21)36)27-23(30)14-32-28(34-27)33-25-5-4-20(13-31-25)37-19-6-8-35(9-7-19)15-26(37)38/h4-5,10-14,16,19H,6-9,15H2,1-3H3,(H,31,32,33,34).

What are the key properties of 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one?

4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one has a molecular weight of 517.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 134342331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).