(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid

C24H32FN5O4 — CID 68665827

IUPAC(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(/C=C/C(=O)O)C(C)(C)C3)n2)cc(OC)c1
InChIInChI=1S/C24H32FN5O4/c1-23(2)12-16(13-24(3,4)30(23)8-7-20(31)32)27-21-19(25)14-26-22(29-21)28-15-9-17(33-5)11-18(10-15)34-6/h7-11,14,16H,12-13H2,1-6H3,(H,31,32)(H2,26,27,28,29)/b8-7+
InChIKeyAQVRTXLAEGSNIY-BQYQJAHWSA-N
MW473.55 g/mol
LogP4.41
Rot. Bonds8

About (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid

(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid (PubChem CID 68665827) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
PubChem CID68665827
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
SMILESCOc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(/C=C/C(=O)O)C(C)(C)C3)n2)cc(OC)c1
InChIInChI=1S/C24H32FN5O4/c1-23(2)12-16(13-24(3,4)30(23)8-7-20(31)32)27-21-19(25)14-26-22(29-21)28-15-9-17(33-5)11-18(10-15)34-6/h7-11,14,16H,12-13H2,1-6H3,(H,31,32)(H2,26,27,28,29)/b8-7+
InChIKeyAQVRTXLAEGSNIY-BQYQJAHWSA-N
XLogP4.41
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
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
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-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 87535151
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid is COc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(/C=C/C(=O)O)C(C)(C)C3)n2)cc(OC)c1.
What is the InChIKey of (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid?
The InChIKey is AQVRTXLAEGSNIY-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-23(2)12-16(13-24(3,4)30(23)8-7-20(31)32)27-21-19(25)14-26-22(29-21)28-15-9-17(33-5)11-18(10-15)34-6/h7-11,14,16H,12-13H2,1-6H3,(H,31,32)(H2,26,27,28,29)/b8-7+.
What are the key properties of (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid?
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 68665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).