(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide

C33H30BrFN12O3 — CID 51038760

IUPAC(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide
SMILESCn1c(C#N)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1.[Br-]
InChIInChI=1S/C33H29FN12O3.BrH/c1-43-28(33(45(48)49)42-30(43)15-35)19-46(2,3)11-5-8-31(47)41-29-14-25-26(17-36-29)37-20-38-32(25)40-24-9-10-27-22(13-24)16-39-44(27)18-21-6-4-7-23(34)12-21;/h4-10,12-14,16-17,20H,11,18-19H2,1-3H3,(H-,36,37,38,40,41,47);1H/b8-5+;
InChIKeyFIGJRHZAYNPTFX-HAAWTFQLSA-N
MW741.59 g/mol
LogP1.59
Rot. Bonds11

About (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide

(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide (PubChem CID 51038760) has the molecular formula C33H30BrFN12O3 and a molecular weight of 741.59 g/mol. Its IUPAC name is (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide.

Molecular Properties

Compound Name(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide
PubChem CID51038760
Molecular FormulaC33H30BrFN12O3
Molecular Weight741.59 g/mol
Exact Mass740.17
IUPAC Name(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide
SMILESCn1c(C#N)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1.[Br-]
InChIInChI=1S/C33H29FN12O3.BrH/c1-43-28(33(45(48)49)42-30(43)15-35)19-46(2,3)11-5-8-31(47)41-29-14-25-26(17-36-29)37-20-38-32(25)40-24-9-10-27-22(13-24)16-39-44(27)18-21-6-4-7-23(34)12-21;/h4-10,12-14,16-17,20H,11,18-19H2,1-3H3,(H-,36,37,38,40,41,47);1H/b8-5+;
InChIKeyFIGJRHZAYNPTFX-HAAWTFQLSA-N
XLogP1.59
TPSA182.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.59
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium
CID 51035582
[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
CID 51038328
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
[4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-ethynyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium
CID 75244045
[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
CID 51036609
[(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium
CID 88851626
[(E)-4-[[4-(4-bromo-3-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
CID 51038329
[(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
CID 158705915
[(E)-4-[[4-(4-bromo-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium bromide
CID 51037879
[(E)-4-[[4-(3,4-dibromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
CID 51038319
[(E)-4-[[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-[(2,3-dimethyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium bromide
CID 51035587
[(E)-4-[[4-(3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
CID 46937853

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide?
The IUPAC name of (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide (CID 51038760) is (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide.
What is the SMILES notation for (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide?
The canonical SMILES for (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide is Cn1c(C#N)nc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1.[Br-].
What is the InChIKey of (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide?
The InChIKey is FIGJRHZAYNPTFX-HAAWTFQLSA-N. The full InChI is InChI=1S/C33H29FN12O3.BrH/c1-43-28(33(45(48)49)42-30(43)15-35)19-46(2,3)11-5-8-31(47)41-29-14-25-26(17-36-29)37-20-38-32(25)40-24-9-10-27-22(13-24)16-39-44(27)18-21-6-4-7-23(34)12-21;/h4-10,12-14,16-17,20H,11,18-19H2,1-3H3,(H-,36,37,38,40,41,47);1H/b8-5+;.
What are the key properties of (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide?
(2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide has a molecular weight of 741.59 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium bromide is sourced from PubChem (CID 51038760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).