methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate

C23H22F2N6O2 — CID 146565816

IUPACmethyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C23H22F2N6O2/c1-12(2)31-13(3)28-22-16(24)8-15(9-18(22)31)21-17(25)11-27-23(30-21)29-19-6-5-14(10-26-19)7-20(32)33-4/h5-6,8-12H,7H2,1-4H3,(H,26,27,29,30)
InChIKeyGTADZAWQAFDHPI-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate

methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate (PubChem CID 146565816) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
PubChem CID146565816
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Namemethyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C23H22F2N6O2/c1-12(2)31-13(3)28-22-16(24)8-15(9-18(22)31)21-17(25)11-27-23(30-21)29-19-6-5-14(10-26-19)7-20(32)33-4/h5-6,8-12H,7H2,1-4H3,(H,26,27,29,30)
InChIKeyGTADZAWQAFDHPI-UHFFFAOYSA-N
XLogP4.51
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate (CID 146565816) is methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate is COC(=O)Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.
What is the InChIKey of methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
The InChIKey is GTADZAWQAFDHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-12(2)31-13(3)28-22-16(24)8-15(9-18(22)31)21-17(25)11-27-23(30-21)29-19-6-5-14(10-26-19)7-20(32)33-4/h5-6,8-12H,7H2,1-4H3,(H,26,27,29,30).
What are the key properties of methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate?
methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate has a molecular weight of 452.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate is sourced from PubChem (CID 146565816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).