4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine

C73H64Cl7F5N32O7 — CID 157272638

About 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine

4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine (PubChem CID 157272638) has the molecular formula C73H64Cl7F5N32O7 and a molecular weight of 1844.69 g/mol. Its IUPAC name is 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine
• PubChem CID: 157272638
• Molecular Formula: C73H64Cl7F5N32O7
• Molecular Weight: 1844.69 g/mol
• Exact Mass: 1840.34
• IUPAC Name: 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine
• SMILES: C=CC(=O)Nc1ccc(F)c(N(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.CN(c1cc(N)ccc1F)c1nc(Nc2cnn(C)c2)ncc1Cl.CN(c1cc([N+](=O)[O-])ccc1F)c1nc(Cl)ncc1Cl.CN(c1cc([N+](=O)[O-])ccc1F)c1nc(Nc2cnn(C)c2)ncc1Cl.Cn1cc(N)cn1.O=[N+]([O-])c1ccc(F)c(Nc2nc(Cl)ncc2Cl)c1
• InChI: InChI=1S/C18H17ClFN7O.C15H13ClFN7O2.C15H15ClFN7.C11H7Cl2FN4O2.C10H5Cl2FN4O2.C4H7N3/c1-4-16(28)23-11-5-6-14(20)15(7-11)27(3)17-13(19)9-21-18(25-17)24-12-8-22-26(2)10-12;1-22-8-9(6-19-22)20-15-18-7-11(16)14(21-15)23(2)13-5-10(24(25)26)3-4-12(13)17;1-23-8-10(6-20-23)21-15-19-7-11(16)14(22-15)24(2)13-5-9(18)3-4-12(13)17;1-17(10-7(12)5-15-11(13)16-10)9-4-6(18(19)20)2-3-8(9)14;11-6-4-14-10(12)16-9(6)15-8-3-5(17(18)19)1-2-7(8)13;1-7-3-4(5)2-6-7/h4-10H,1H2,2-3H3,(H,23,28)(H,21,24,25);3-8H,1-2H3,(H,18,20,21);3-8H,18H2,1-2H3,(H,19,21,22);2-5H,1H3;1-4H,(H,14,15,16);2-3H,5H2,1H3
• InChIKey: AYSIYTFXRRQLOK-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 471.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.69
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine?

The IUPAC name of 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine (CID 157272638) is 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine.

What is the SMILES notation for 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine?

The canonical SMILES for 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine is C=CC(=O)Nc1ccc(F)c(N(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1.CN(c1cc(N)ccc1F)c1nc(Nc2cnn(C)c2)ncc1Cl.CN(c1cc([N+](=O)[O-])ccc1F)c1nc(Cl)ncc1Cl.CN(c1cc([N+](=O)[O-])ccc1F)c1nc(Nc2cnn(C)c2)ncc1Cl.Cn1cc(N)cn1.O=[N+]([O-])c1ccc(F)c(Nc2nc(Cl)ncc2Cl)c1.

What is the InChIKey of 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine?

The InChIKey is AYSIYTFXRRQLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O.C15H13ClFN7O2.C15H15ClFN7.C11H7Cl2FN4O2.C10H5Cl2FN4O2.C4H7N3/c1-4-16(28)23-11-5-6-14(20)15(7-11)27(3)17-13(19)9-21-18(25-17)24-12-8-22-26(2)10-12;1-22-8-9(6-19-22)20-15-18-7-11(16)14(21-15)23(2)13-5-10(24(25)26)3-4-12(13)17;1-23-8-10(6-20-23)21-15-19-7-11(16)14(22-15)24(2)13-5-9(18)3-4-12(13)17;1-17(10-7(12)5-15-11(13)16-10)9-4-6(18(19)20)2-3-8(9)14;11-6-4-14-10(12)16-9(6)15-8-3-5(17(18)19)1-2-7(8)13;1-7-3-4(5)2-6-7/h4-10H,1H2,2-3H3,(H,23,28)(H,21,24,25);3-8H,1-2H3,(H,18,20,21);3-8H,18H2,1-2H3,(H,19,21,22);2-5H,1H3;1-4H,(H,14,15,16);2-3H,5H2,1H3.

What are the key properties of 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine?

4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine has a molecular weight of 1844.69 g/mol, XLogP of 17.33, 21 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-amino-2-fluorophenyl)-5-chloro-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-fluoro-5-nitrophenyl)-4-N-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-4-fluorophenyl]prop-2-enamide;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)-N-methylpyrimidin-4-amine;2,5-dichloro-N-(2-fluoro-5-nitrophenyl)pyrimidin-4-amine;1-methylpyrazol-4-amine is sourced from PubChem (CID 157272638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).