ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate

C24H22FN5O2 — CID 141400528

IUPACethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C24H22FN5O2/c1-3-32-23(31)10-8-21-16(2)26-15-27-24(21)29-20-7-9-22-18(12-20)13-28-30(22)14-17-5-4-6-19(25)11-17/h4-13,15H,3,14H2,1-2H3,(H,26,27,29)/b10-8+
InChIKeyVHLSRFKCDSVFRV-CSKARUKUSA-N
MW431.47 g/mol
LogP4.64
Rot. Bonds7

About ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate (PubChem CID 141400528) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
PubChem CID141400528
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Nameethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C24H22FN5O2/c1-3-32-23(31)10-8-21-16(2)26-15-27-24(21)29-20-7-9-22-18(12-20)13-28-30(22)14-17-5-4-6-19(25)11-17/h4-13,15H,3,14H2,1-2H3,(H,26,27,29)/b10-8+
InChIKeyVHLSRFKCDSVFRV-CSKARUKUSA-N
XLogP4.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
ethyl (E)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 143305255
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
5-[(E)-ethoxyiminomethyl]-4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 172918873
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
[(2S)-2-aminopropyl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 11755233

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate (CID 141400528) is ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is VHLSRFKCDSVFRV-CSKARUKUSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-3-32-23(31)10-8-21-16(2)26-15-27-24(21)29-20-7-9-22-18(12-20)13-28-30(22)14-17-5-4-6-19(25)11-17/h4-13,15H,3,14H2,1-2H3,(H,26,27,29)/b10-8+.
What are the key properties of ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 431.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 141400528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).