methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate

C30H32FN9O4 — CID 155228579

IUPACmethyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccc5c(C(=O)OC)n[nH]c5c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C30H32FN9O4/c1-39-9-11-40(12-10-39)24(16-43-2)28(41)35-22-6-4-5-18-20(14-32-26(18)22)25-21(31)15-33-30(36-25)34-17-7-8-19-23(13-17)37-38-27(19)29(42)44-3/h4-8,13-15,24,32H,9-12,16H2,1-3H3,(H,35,41)(H,37,38)(H,33,34,36)/t24-/m1/s1
InChIKeyWBWWFBNXFPMWNG-XMMPIXPASA-N
MW601.64 g/mol
LogP3.37
Rot. Bonds9

About methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate

methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate (PubChem CID 155228579) has the molecular formula C30H32FN9O4 and a molecular weight of 601.64 g/mol. Its IUPAC name is methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate
PubChem CID155228579
Molecular FormulaC30H32FN9O4
Molecular Weight601.64 g/mol
Exact Mass601.26
IUPAC Namemethyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccc5c(C(=O)OC)n[nH]c5c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C30H32FN9O4/c1-39-9-11-40(12-10-39)24(16-43-2)28(41)35-22-6-4-5-18-20(14-32-26(18)22)25-21(31)15-33-30(36-25)34-17-7-8-19-23(13-17)37-38-27(19)29(42)44-3/h4-8,13-15,24,32H,9-12,16H2,1-3H3,(H,35,41)(H,37,38)(H,33,34,36)/t24-/m1/s1
InChIKeyWBWWFBNXFPMWNG-XMMPIXPASA-N
XLogP3.37
TPSA153.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate (CID 155228579) is methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccc5c(C(=O)OC)n[nH]c5c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate?
The InChIKey is WBWWFBNXFPMWNG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32FN9O4/c1-39-9-11-40(12-10-39)24(16-43-2)28(41)35-22-6-4-5-18-20(14-32-26(18)22)25-21(31)15-33-30(36-25)34-17-7-8-19-23(13-17)37-38-27(19)29(42)44-3/h4-8,13-15,24,32H,9-12,16H2,1-3H3,(H,35,41)(H,37,38)(H,33,34,36)/t24-/m1/s1.
What are the key properties of methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate?
methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate has a molecular weight of 601.64 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-1H-indazole-3-carboxylate is sourced from PubChem (CID 155228579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).