methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate

C28H33FN8O4 — CID 167162321

About methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate

methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 167162321) has the molecular formula C28H33FN8O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate
• PubChem CID: 167162321
• Molecular Formula: C28H33FN8O4
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.26
• IUPAC Name: methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate
• SMILES: COC[C@H](C(O)Nc1cccc2c(-c3nc(Nc4cncc(C(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
• InChI: InChI=1S/C28H33FN8O4/c1-36-7-9-37(10-8-36)23(16-40-2)26(38)34-22-6-4-5-19-20(14-31-25(19)22)24-21(29)15-32-28(35-24)33-18-11-17(12-30-13-18)27(39)41-3/h4-6,11-15,23,26,31,34,38H,7-10,16H2,1-3H3,(H,32,33,35)/t23-,26?/m1/s1
• InChIKey: HFEXCNXFQHUVOO-GEPVFLLWSA-N
• XLogP: 2.68
• TPSA: 140.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate (CID 167162321) is methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate is COC[C@H](C(O)Nc1cccc2c(-c3nc(Nc4cncc(C(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.

What is the InChIKey of methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate?

The InChIKey is HFEXCNXFQHUVOO-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H33FN8O4/c1-36-7-9-37(10-8-36)23(16-40-2)26(38)34-22-6-4-5-19-20(14-31-25(19)22)24-21(29)15-32-28(35-24)33-18-11-17(12-30-13-18)27(39)41-3/h4-6,11-15,23,26,31,34,38H,7-10,16H2,1-3H3,(H,32,33,35)/t23-,26?/m1/s1.

What are the key properties of methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate?

methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167162321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).