3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H28FN7O — CID 59381734

IUPAC3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1
InChIInChI=1S/C23H28FN7O/c1-30-7-9-31(10-8-30)17-4-2-3-16(12-17)27-23-26-13-18(24)22(29-23)28-20-15-6-5-14(11-15)19(20)21(25)32/h2-6,12-15,19-20H,7-11H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyHTPHLJNINAMSPS-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.20
Rot. Bonds6

About 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381734) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID59381734
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1
InChIInChI=1S/C23H28FN7O/c1-30-7-9-31(10-8-30)17-4-2-3-16(12-17)27-23-26-13-18(24)22(29-23)28-20-15-6-5-14(11-15)19(20)21(25)32/h2-6,12-15,19-20H,7-11H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyHTPHLJNINAMSPS-UHFFFAOYSA-N
XLogP2.20
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381722
benzoic acid;3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66872872
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764
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,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725
N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381781
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
(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
3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381814
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 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) is 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCN(c2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1.
What is the InChIKey of 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is HTPHLJNINAMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-30-7-9-31(10-8-30)17-4-2-3-16(12-17)27-23-26-13-18(24)22(29-23)28-20-15-6-5-14(11-15)19(20)21(25)32/h2-6,12-15,19-20H,7-11H2,1H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).