(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H24FN5O4 — CID 68687621

IUPAC(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(N[C@H]3C(C(N)=O)C4C=C[C@H]3C4)n2)cc(OC)c1OC
InChIInChI=1S/C21H24FN5O4/c1-29-14-7-12(8-15(30-2)18(14)31-3)25-21-24-9-13(22)20(27-21)26-17-11-5-4-10(6-11)16(17)19(23)28/h4-5,7-11,16-17H,6H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t10?,11-,16?,17+/m0/s1
InChIKeyDWHHDWIAGDEYHK-CXTBWJHYSA-N
MW429.45 g/mol
LogP2.47
Rot. Bonds8

About (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68687621) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID68687621
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(N[C@H]3C(C(N)=O)C4C=C[C@H]3C4)n2)cc(OC)c1OC
InChIInChI=1S/C21H24FN5O4/c1-29-14-7-12(8-15(30-2)18(14)31-3)25-21-24-9-13(22)20(27-21)26-17-11-5-4-10(6-11)16(17)19(23)28/h4-5,7-11,16-17H,6H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t10?,11-,16?,17+/m0/s1
InChIKeyDWHHDWIAGDEYHK-CXTBWJHYSA-N
XLogP2.47
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

(1S,4R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 70875015
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66873220
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829
3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381861
(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780656
3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90954876
3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
CID 143149918
(1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780394
propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 140558450
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68687621) is (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(Nc2ncc(F)c(N[C@H]3C(C(N)=O)C4C=C[C@H]3C4)n2)cc(OC)c1OC.
What is the InChIKey of (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is DWHHDWIAGDEYHK-CXTBWJHYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-29-14-7-12(8-15(30-2)18(14)31-3)25-21-24-9-13(22)20(27-21)26-17-11-5-4-10(6-11)16(17)19(23)28/h4-5,7-11,16-17H,6H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t10?,11-,16?,17+/m0/s1.
What are the key properties of (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68687621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).