3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide

C32H39F2N9O3 — CID 162770754

About 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide

3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide (PubChem CID 162770754) has the molecular formula C32H39F2N9O3 and a molecular weight of 635.72 g/mol. Its IUPAC name is 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide.

Molecular Properties

• Compound Name: 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide
• PubChem CID: 162770754
• Molecular Formula: C32H39F2N9O3
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.31
• IUPAC Name: 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCC(=O)NOC6CCCCO6)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)16-22(17-26(31)43)30-25(34)19-36-32(39-30)38-27-8-7-23(18-35-27)42-13-11-41(12-14-42)10-9-28(44)40-46-29-6-4-5-15-45-29/h7-8,16-20,29H,4-6,9-15H2,1-3H3,(H,40,44)(H,35,36,38,39)
• InChIKey: IYGHDGHDVYCXHG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide?

The IUPAC name of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide (CID 162770754) is 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide.

What is the SMILES notation for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide?

The canonical SMILES for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCC(=O)NOC6CCCCO6)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide?

The InChIKey is IYGHDGHDVYCXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)16-22(17-26(31)43)30-25(34)19-36-32(39-30)38-27-8-7-23(18-35-27)42-13-11-41(12-14-42)10-9-28(44)40-46-29-6-4-5-15-45-29/h7-8,16-20,29H,4-6,9-15H2,1-3H3,(H,40,44)(H,35,36,38,39).

What are the key properties of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide?

3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide has a molecular weight of 635.72 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 162770754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).