methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

C23H28Cl2FN5O2 — CID 140551188

IUPACmethyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(C)(C)CC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2F)CC1(C)C
InChIInChI=1S/C23H28Cl2FN5O2/c1-22(2)11-17(12-23(3,4)31(22)7-6-19(32)33-5)28-20-18(26)13-27-21(30-20)29-16-9-14(24)8-15(25)10-16/h6-10,13,17H,11-12H2,1-5H3,(H2,27,28,29,30)/b7-6+
InChIKeyAMGPTQFYHQDJQP-VOTSOKGWSA-N
MW496.41 g/mol
LogP5.79
Rot. Bonds6

About methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate

methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (PubChem CID 140551188) has the molecular formula C23H28Cl2FN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
PubChem CID140551188
Molecular FormulaC23H28Cl2FN5O2
Molecular Weight496.41 g/mol
Exact Mass495.16
IUPAC Namemethyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(C)(C)CC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2F)CC1(C)C
InChIInChI=1S/C23H28Cl2FN5O2/c1-22(2)11-17(12-23(3,4)31(22)7-6-19(32)33-5)28-20-18(26)13-27-21(30-20)29-16-9-14(24)8-15(25)10-16/h6-10,13,17H,11-12H2,1-5H3,(H2,27,28,29,30)/b7-6+
InChIKeyAMGPTQFYHQDJQP-VOTSOKGWSA-N
XLogP5.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 91354106
methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 140551192
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
CID 68665827
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate
CID 67144645

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate (CID 140551188) is methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is COC(=O)/C=C/N1C(C)(C)CC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)ncc2F)CC1(C)C.
What is the InChIKey of methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?
The InChIKey is AMGPTQFYHQDJQP-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28Cl2FN5O2/c1-22(2)11-17(12-23(3,4)31(22)7-6-19(32)33-5)28-20-18(26)13-27-21(30-20)29-16-9-14(24)8-15(25)10-16/h6-10,13,17H,11-12H2,1-5H3,(H2,27,28,29,30)/b7-6+.
What are the key properties of methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate?
methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate has a molecular weight of 496.41 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate is sourced from PubChem (CID 140551188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).