(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one

C25H27F2N7O2 — CID 135278555

IUPAC(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESC=N/C(=C\C=C(/C)C(=O)N1CCN(C)CC1)Nc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1F
InChIInChI=1S/C25H27F2N7O2/c1-15(25(35)34-11-9-33(4)10-12-34)5-8-20(28-3)32-23-22(27)24(30-14-29-23)36-19-7-6-18-17(21(19)26)13-16(2)31-18/h5-8,13-14,31H,3,9-12H2,1-2,4H3,(H,29,30,32)/b15-5+,20-8+
InChIKeyHMUMJRFLQVRIRA-MTAPCYAASA-N
MW495.53 g/mol
LogP4.01
Rot. Bonds7

About (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one

(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one (PubChem CID 135278555) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
PubChem CID135278555
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESC=N/C(=C\C=C(/C)C(=O)N1CCN(C)CC1)Nc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1F
InChIInChI=1S/C25H27F2N7O2/c1-15(25(35)34-11-9-33(4)10-12-34)5-8-20(28-3)32-23-22(27)24(30-14-29-23)36-19-7-6-18-17(21(19)26)13-16(2)31-18/h5-8,13-14,31H,3,9-12H2,1-2,4H3,(H,29,30,32)/b15-5+,20-8+
InChIKeyHMUMJRFLQVRIRA-MTAPCYAASA-N
XLogP4.01
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile
CID 122520751
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 122520888
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide
CID 122520918
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 134573348
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 122520629
ethanamine;ethane;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide;2-fluoro-5-methyl-3-methylidenehexa-1,4-diene;N-methylmethanamine
CID 145145424
ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
CID 122520913
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine;prop-1-en-2-amine
CID 145145171
4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carboxamide;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 162056080
N-ethyl-4-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide;N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide;N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 161240362
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 141061973
N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
CID 144622326

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one (CID 135278555) is (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one is C=N/C(=C\C=C(/C)C(=O)N1CCN(C)CC1)Nc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1F.
What is the InChIKey of (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?
The InChIKey is HMUMJRFLQVRIRA-MTAPCYAASA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-15(25(35)34-11-9-33(4)10-12-34)5-8-20(28-3)32-23-22(27)24(30-14-29-23)36-19-7-6-18-17(21(19)26)13-16(2)31-18/h5-8,13-14,31H,3,9-12H2,1-2,4H3,(H,29,30,32)/b15-5+,20-8+.
What are the key properties of (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?
(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one has a molecular weight of 495.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 135278555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).