methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate

C30H35FN8O4 — CID 155228725

About methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate

methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate (PubChem CID 155228725) has the molecular formula C30H35FN8O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate
• PubChem CID: 155228725
• Molecular Formula: C30H35FN8O4
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.28
• IUPAC Name: methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate
• SMILES: COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccnc(CCC(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
• InChI: InChI=1S/C30H35FN8O4/c1-38-11-13-39(14-12-38)25(18-42-2)29(41)36-24-6-4-5-21-22(16-33-28(21)24)27-23(31)17-34-30(37-27)35-20-9-10-32-19(15-20)7-8-26(40)43-3/h4-6,9-10,15-17,25,33H,7-8,11-14,18H2,1-3H3,(H,36,41)(H,32,34,35,37)/t25-/m1/s1
• InChIKey: SYEFDSQBIUPCBI-RUZDIDTESA-N
• XLogP: 3.21
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate (CID 155228725) is methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate.

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

The canonical SMILES for methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccnc(CCC(=O)OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.

What is the InChIKey of methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate?

The InChIKey is SYEFDSQBIUPCBI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35FN8O4/c1-38-11-13-39(14-12-38)25(18-42-2)29(41)36-24-6-4-5-21-22(16-33-28(21)24)27-23(31)17-34-30(37-27)35-20-9-10-32-19(15-20)7-8-26(40)43-3/h4-6,9-10,15-17,25,33H,7-8,11-14,18H2,1-3H3,(H,36,41)(H,32,34,35,37)/t25-/m1/s1.

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

methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate has a molecular weight of 590.66 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 155228725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).