8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide

C22H24FN7O — CID 134289132

IUPAC8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(CCNc3cc(C(/C=C(/C)N)=C/N)ncn3)cccc12
InChIInChI=1S/C22H24FN7O/c1-13(25)8-15(10-24)18-9-19(30-12-29-18)27-7-6-14-4-3-5-16-20(22(31)26-2)17(23)11-28-21(14)16/h3-5,8-12H,6-7,24-25H2,1-2H3,(H,26,31)(H,27,29,30)/b13-8-,15-10+
InChIKeyTUUONMGFFFWODO-QCVCTNTBSA-N
MW421.48 g/mol
LogP2.34
Rot. Bonds7

About 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289132) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID134289132
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(CCNc3cc(C(/C=C(/C)N)=C/N)ncn3)cccc12
InChIInChI=1S/C22H24FN7O/c1-13(25)8-15(10-24)18-9-19(30-12-29-18)27-7-6-14-4-3-5-16-20(22(31)26-2)17(23)11-28-21(14)16/h3-5,8-12H,6-7,24-25H2,1-2H3,(H,26,31)(H,27,29,30)/b13-8-,15-10+
InChIKeyTUUONMGFFFWODO-QCVCTNTBSA-N
XLogP2.34
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

8-[2-[[6-(5-amino-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 134289164
8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 134289176
8-[2-[[6-[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 134289157
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
3-fluoro-N-methyl-8-[2-methyl-1-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]pentan-3-yl]quinoline-4-carboxamide
CID 123482609
8-[2-[[6-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 130428727
N-methyl-8-[2-[[6-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
CID 134289088
8-[(2S)-1-[[6-(7,7-dimethyl-5H-furo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832076
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050
N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
CID 134289217
8-[2-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134288939
8-[1-[[6-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 123462947

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 134289132) is 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(CCNc3cc(C(/C=C(/C)N)=C/N)ncn3)cccc12.
What is the InChIKey of 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is TUUONMGFFFWODO-QCVCTNTBSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-13(25)8-15(10-24)18-9-19(30-12-29-18)27-7-6-14-4-3-5-16-20(22(31)26-2)17(23)11-28-21(14)16/h3-5,8-12H,6-7,24-25H2,1-2H3,(H,26,31)(H,27,29,30)/b13-8-,15-10+.
What are the key properties of 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[6-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).