2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde

C29H33F2N7O2 — CID 175120707

About 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde

2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde (PubChem CID 175120707) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde
• PubChem CID: 175120707
• Molecular Formula: C29H33F2N7O2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde
• SMILES: CCC1(CC=O)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
• InChI: InChI=1S/C29H33F2N7O2/c1-5-29(8-10-39)17-37(9-11-40-29)16-20-6-7-25(32-14-20)35-28-33-15-23(31)26(36-28)21-12-22(30)27-24(13-21)38(18(2)3)19(4)34-27/h6-7,10,12-15,18H,5,8-9,11,16-17H2,1-4H3,(H,32,33,35,36)
• InChIKey: QFDZBKMJNWKBCY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde?

The IUPAC name of 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde (CID 175120707) is 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde.

What is the SMILES notation for 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde?

The canonical SMILES for 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde is CCC1(CC=O)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1.

What is the InChIKey of 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde?

The InChIKey is QFDZBKMJNWKBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-5-29(8-10-39)17-37(9-11-40-29)16-20-6-7-25(32-14-20)35-28-33-15-23(31)26(36-28)21-12-22(30)27-24(13-21)38(18(2)3)19(4)34-27/h6-7,10,12-15,18H,5,8-9,11,16-17H2,1-4H3,(H,32,33,35,36).

What are the key properties of 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde?

2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde has a molecular weight of 549.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]morpholin-2-yl]acetaldehyde is sourced from PubChem (CID 175120707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).