N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one

C49H54FN9O3S — CID 143681985

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one
SMILESC/C=C/c1ccc(-c2ccc(Nc3ccc(N4CCN(C)CC4)c(F)c3)c3nccn23)cc1.C/C=C\C(=C/C(C)=O)c1ccc(Nc2ccc(S(C)(=O)=O)cc2)c2nccn12.CN
InChIInChI=1S/C27H28FN5.C21H21N3O3S.CH5N/c1-3-4-20-5-7-21(8-6-20)25-12-10-24(27-29-13-14-33(25)27)30-22-9-11-26(23(28)19-22)32-17-15-31(2)16-18-32;1-4-5-16(14-15(2)25)20-11-10-19(21-22-12-13-24(20)21)23-17-6-8-18(9-7-17)28(3,26)27;1-2/h3-14,19,30H,15-18H2,1-2H3;4-14,23H,1-3H3;2H2,1H3/b4-3+;5-4-,16-14+;
InChIKeyGPKWAYFXVKFHRG-DQODOREPSA-N
MW868.10 g/mol
LogP9.27
Rot. Bonds11

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one (PubChem CID 143681985) has the molecular formula C49H54FN9O3S and a molecular weight of 868.10 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one
PubChem CID143681985
Molecular FormulaC49H54FN9O3S
Molecular Weight868.10 g/mol
Exact Mass867.41
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one
SMILESC/C=C/c1ccc(-c2ccc(Nc3ccc(N4CCN(C)CC4)c(F)c3)c3nccn23)cc1.C/C=C\C(=C/C(C)=O)c1ccc(Nc2ccc(S(C)(=O)=O)cc2)c2nccn12.CN
InChIInChI=1S/C27H28FN5.C21H21N3O3S.CH5N/c1-3-4-20-5-7-21(8-6-20)25-12-10-24(27-29-13-14-33(25)27)30-22-9-11-26(23(28)19-22)32-17-15-31(2)16-18-32;1-4-5-16(14-15(2)25)20-11-10-19(21-22-12-13-24(20)21)23-17-6-8-18(9-7-17)28(3,26)27;1-2/h3-14,19,30H,15-18H2,1-2H3;4-14,23H,1-3H3;2H2,1H3/b4-3+;5-4-,16-14+;
InChIKeyGPKWAYFXVKFHRG-DQODOREPSA-N
XLogP9.27
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one with MolForge

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Related Compounds

2-Fluoro-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]benzamide
CID 24991486
9-(3-fluorophenyl)-2-N-(5-methyl-2-pyridinyl)-6-N-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]purine-2,6-diamine
CID 25024757
3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(2-fluoro-4-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 46870882
1-[2-Fluoro-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]phenyl]ethanone
CID 57580653
4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 58824521
N-[4-[8-(3-fluoro-4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]phenyl]acetamide
CID 68329397
1-[4-(2,4-Difluorophenyl)piperazin-1-yl]-2-[[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
CID 89578476
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
CID 89578515
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]propan-1-one
CID 89578616
2-Fluoro-4-[8-(4-methylsulfinylanilino)imidazo[1,2-a]pyridin-5-yl]benzamide
CID 143681984
N-(2-fluoro-4-methylsulfonylphenyl)-3-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]imidazo[1,2-c]pyrimidin-8-amine
CID 144033862
N-(2-fluoro-4-methylsulfonylphenyl)-3-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]imidazo[1,2-a]pyridin-8-amine
CID 144033917

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one (CID 143681985) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one is C/C=C/c1ccc(-c2ccc(Nc3ccc(N4CCN(C)CC4)c(F)c3)c3nccn23)cc1.C/C=C\C(=C/C(C)=O)c1ccc(Nc2ccc(S(C)(=O)=O)cc2)c2nccn12.CN.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?
The InChIKey is GPKWAYFXVKFHRG-DQODOREPSA-N. The full InChI is InChI=1S/C27H28FN5.C21H21N3O3S.CH5N/c1-3-4-20-5-7-21(8-6-20)25-12-10-24(27-29-13-14-33(25)27)30-22-9-11-26(23(28)19-22)32-17-15-31(2)16-18-32;1-4-5-16(14-15(2)25)20-11-10-19(21-22-12-13-24(20)21)23-17-6-8-18(9-7-17)28(3,26)27;1-2/h3-14,19,30H,15-18H2,1-2H3;4-14,23H,1-3H3;2H2,1H3/b4-3+;5-4-,16-14+;.
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one has a molecular weight of 868.10 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-[4-[(E)-prop-1-enyl]phenyl]imidazo[1,2-a]pyridin-8-amine;methanamine;(3E,5Z)-4-[8-(4-methylsulfonylanilino)imidazo[1,2-a]pyridin-5-yl]hepta-3,5-dien-2-one is sourced from PubChem (CID 143681985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).