5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile

C32H39FN8O3 — CID 144566224

IUPAC5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCOCCNC(C)(C)/C=C(\C#N)C(=O)N1CCCC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC
InChIInChI=1S/C18H16FN5O.C14H23N3O2/c1-22-18-15(17(21)23-10-24-18)16(20)13-8-7-12(9-14(13)19)25-11-5-3-2-4-6-11;1-14(2,16-6-9-19-3)10-12(11-15)13(18)17-7-4-5-8-17/h2-10,20H,1H3,(H3,21,22,23,24);10,16H,4-9H2,1-3H3/b20-16+;12-10+
InChIKeyFIIXHZQMDSMILI-BETLWGHJSA-N
MW602.72 g/mol
LogP4.52
Rot. Bonds11

About 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile

5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile (PubChem CID 144566224) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

Compound Name5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
PubChem CID144566224
Molecular FormulaC32H39FN8O3
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Name5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCOCCNC(C)(C)/C=C(\C#N)C(=O)N1CCCC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC
InChIInChI=1S/C18H16FN5O.C14H23N3O2/c1-22-18-15(17(21)23-10-24-18)16(20)13-8-7-12(9-14(13)19)25-11-5-3-2-4-6-11;1-14(2,16-6-9-19-3)10-12(11-15)13(18)17-7-4-5-8-17/h2-10,20H,1H3,(H3,21,22,23,24);10,16H,4-9H2,1-3H3/b20-16+;12-10+
InChIKeyFIIXHZQMDSMILI-BETLWGHJSA-N
XLogP4.52
TPSA162.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[3-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 177339718
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(2-methoxyethylamino)-4-methylpent-2-enenitrile
CID 122511465
(Z)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(ethylamino)-4-methylpent-2-enenitrile
CID 90001456
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 156857427
2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
CID 156857285
(E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144566236
2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
CID 90003675
(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 71015299
4-amino-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile;tris(2,2,2-trifluoroacetic acid)
CID 86714523
(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
CID 90003658
2-[2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 123738980
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 130426836

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The IUPAC name of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile (CID 144566224) is 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile.
What is the SMILES notation for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The canonical SMILES for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile is COCCNC(C)(C)/C=C(\C#N)C(=O)N1CCCC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1F)c1c(N)ncnc1NC.
What is the InChIKey of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
The InChIKey is FIIXHZQMDSMILI-BETLWGHJSA-N. The full InChI is InChI=1S/C18H16FN5O.C14H23N3O2/c1-22-18-15(17(21)23-10-24-18)16(20)13-8-7-12(9-14(13)19)25-11-5-3-2-4-6-11;1-14(2,16-6-9-19-3)10-12(11-15)13(18)17-7-4-5-8-17/h2-10,20H,1H3,(H3,21,22,23,24);10,16H,4-9H2,1-3H3/b20-16+;12-10+.
What are the key properties of 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile?
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 602.72 g/mol, XLogP of 4.52, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 144566224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).