2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C26H28FN9O — CID 130320421

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 130320421) has the molecular formula C26H28FN9O and a molecular weight of 501.57 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 130320421
• Molecular Formula: C26H28FN9O
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
• SMILES: Cc1nc2ncc(-c3nc(Nc4ccc(C(=O)N5CC6CNCC6C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H28FN9O/c1-14(2)36-15(3)32-24-21(36)6-17(10-30-24)23-20(27)11-31-26(34-23)33-22-5-4-16(9-29-22)25(37)35-12-18-7-28-8-19(18)13-35/h4-6,9-11,14,18-19,28H,7-8,12-13H2,1-3H3,(H,29,31,33,34)
• InChIKey: FIBQTVPCVMDBRJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 130320421) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1nc2ncc(-c3nc(Nc4ccc(C(=O)N5CC6CNCC6C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is FIBQTVPCVMDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O/c1-14(2)36-15(3)32-24-21(36)6-17(10-30-24)23-20(27)11-31-26(34-23)33-22-5-4-16(9-29-22)25(37)35-12-18-7-28-8-19(18)13-35/h4-6,9-11,14,18-19,28H,7-8,12-13H2,1-3H3,(H,29,31,33,34).

What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 501.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 130320421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).