methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate

C24H25FN8O4 — CID 67233468

IUPACmethyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
SMILESCOC(=O)CN1NCc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CC(=O)OC)NC5)n3)cc21
InChIInChI=1S/C24H25FN8O4/c1-36-21(34)12-32-19-7-16(5-3-14(19)9-27-32)29-23-18(25)11-26-24(31-23)30-17-6-4-15-10-28-33(20(15)8-17)13-22(35)37-2/h3-8,11,27-28H,9-10,12-13H2,1-2H3,(H2,26,29,30,31)
InChIKeyAMKJPNDNPYDPCJ-UHFFFAOYSA-N
MW508.51 g/mol
LogP2.10
Rot. Bonds8

About methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate

methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate (PubChem CID 67233468) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
PubChem CID67233468
Molecular FormulaC24H25FN8O4
Molecular Weight508.51 g/mol
Exact Mass508.20
IUPAC Namemethyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
SMILESCOC(=O)CN1NCc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CC(=O)OC)NC5)n3)cc21
InChIInChI=1S/C24H25FN8O4/c1-36-21(34)12-32-19-7-16(5-3-14(19)9-27-32)29-23-18(25)11-26-24(31-23)30-17-6-4-15-10-28-33(20(15)8-17)13-22(35)37-2/h3-8,11,27-28H,9-10,12-13H2,1-2H3,(H2,26,29,30,31)
InChIKeyAMKJPNDNPYDPCJ-UHFFFAOYSA-N
XLogP2.10
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
CID 66759751
4-N-(3,4-difluorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-6-yl)pyrimidine-2,4-diamine
CID 67277033
3-[5-[[4-(3,4-difluoroanilino)-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]propan-1-ol
CID 67278124
4-N-(4-chlorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-5-yl)pyrimidine-2,4-diamine
CID 66759074
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
CID 123730901
N-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-2,3-dihydroindazol-6-amine
CID 87335669
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
CID 118507386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The IUPAC name of methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate (CID 67233468) is methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate is COC(=O)CN1NCc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)N(CC(=O)OC)NC5)n3)cc21.
What is the InChIKey of methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
The InChIKey is AMKJPNDNPYDPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-36-21(34)12-32-19-7-16(5-3-14(19)9-27-32)29-23-18(25)11-26-24(31-23)30-17-6-4-15-10-28-33(20(15)8-17)13-22(35)37-2/h3-8,11,27-28H,9-10,12-13H2,1-2H3,(H2,26,29,30,31).
What are the key properties of methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate?
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate has a molecular weight of 508.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate is sourced from PubChem (CID 67233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).