3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide

C21H18Cl2FN7O — CID 67277871

IUPAC3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1ncc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc21
InChIInChI=1S/C21H18Cl2FN7O/c1-25-19(32)6-7-31-18-9-14(3-2-12(18)10-27-31)29-21-26-11-17(24)20(30-21)28-13-4-5-15(22)16(23)8-13/h2-5,8-11H,6-7H2,1H3,(H,25,32)(H2,26,28,29,30)
InChIKeyWMDGOERASLIMQY-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.90
Rot. Bonds7

About 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide

3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide (PubChem CID 67277871) has the molecular formula C21H18Cl2FN7O and a molecular weight of 474.33 g/mol. Its IUPAC name is 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide
PubChem CID67277871
Molecular FormulaC21H18Cl2FN7O
Molecular Weight474.33 g/mol
Exact Mass473.09
IUPAC Name3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1ncc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc21
InChIInChI=1S/C21H18Cl2FN7O/c1-25-19(32)6-7-31-18-9-14(3-2-12(18)10-27-31)29-21-26-11-17(24)20(30-21)28-13-4-5-15(22)16(23)8-13/h2-5,8-11H,6-7H2,1H3,(H,25,32)(H2,26,28,29,30)
InChIKeyWMDGOERASLIMQY-UHFFFAOYSA-N
XLogP4.90
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 22060951
4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine
CID 67276852
2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 66556732
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 15603966
4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 67277592
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127639
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide (CID 67277871) is 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide is CNC(=O)CCn1ncc2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)cc21.
What is the InChIKey of 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide?
The InChIKey is WMDGOERASLIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN7O/c1-25-19(32)6-7-31-18-9-14(3-2-12(18)10-27-31)29-21-26-11-17(24)20(30-21)28-13-4-5-15(22)16(23)8-13/h2-5,8-11H,6-7H2,1H3,(H,25,32)(H2,26,28,29,30).
What are the key properties of 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide?
3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide has a molecular weight of 474.33 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 67277871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).