methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate

C24H21FN8O4 — CID 69062529

IUPACmethyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2ncc(F)c(Nc3ccc4n[nH]c(C)c4c3C(=O)OC)n2)ccc2n[nH]c(C)c12
InChIInChI=1S/C24H21FN8O4/c1-10-17-15(32-30-10)7-5-13(19(17)22(34)36-3)27-21-12(25)9-26-24(29-21)28-14-6-8-16-18(11(2)31-33-16)20(14)23(35)37-4/h5-9H,1-4H3,(H,30,32)(H,31,33)(H2,26,27,28,29)
InChIKeyVBJLBHPKVRJNDQ-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.05
Rot. Bonds6

About methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate

methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate (PubChem CID 69062529) has the molecular formula C24H21FN8O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate
PubChem CID69062529
Molecular FormulaC24H21FN8O4
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC Namemethyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate
SMILESCOC(=O)c1c(Nc2ncc(F)c(Nc3ccc4n[nH]c(C)c4c3C(=O)OC)n2)ccc2n[nH]c(C)c12
InChIInChI=1S/C24H21FN8O4/c1-10-17-15(32-30-10)7-5-13(19(17)22(34)36-3)27-21-12(25)9-26-24(29-21)28-14-6-8-16-18(11(2)31-33-16)20(14)23(35)37-4/h5-9H,1-4H3,(H,30,32)(H,31,33)(H2,26,27,28,29)
InChIKeyVBJLBHPKVRJNDQ-UHFFFAOYSA-N
XLogP4.05
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate (CID 69062529) is methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate is COC(=O)c1c(Nc2ncc(F)c(Nc3ccc4n[nH]c(C)c4c3C(=O)OC)n2)ccc2n[nH]c(C)c12.
What is the InChIKey of methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate?
The InChIKey is VBJLBHPKVRJNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O4/c1-10-17-15(32-30-10)7-5-13(19(17)22(34)36-3)27-21-12(25)9-26-24(29-21)28-14-6-8-16-18(11(2)31-33-16)20(14)23(35)37-4/h5-9H,1-4H3,(H,30,32)(H,31,33)(H2,26,27,28,29).
What are the key properties of methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate?
methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate has a molecular weight of 504.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-2-[(4-methoxycarbonyl-3-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]amino]-3-methyl-2H-indazole-4-carboxylate is sourced from PubChem (CID 69062529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).