2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride

C112H146Cl5F5N32O15 — CID 157453714

About 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride

2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride (PubChem CID 157453714) has the molecular formula C112H146Cl5F5N32O15 and a molecular weight of 2452.86 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride
• PubChem CID: 157453714
• Molecular Formula: C112H146Cl5F5N32O15
• Molecular Weight: 2452.86 g/mol
• Exact Mass: 2449.00
• IUPAC Name: 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc(N)c(N3CC[C@@H](N(C)C)C3)cc2OC)n1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H](N(C)C)C3)cc2OC)n1.CN(C)[C@@H]1CCNC1.CO
• InChI: InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C20H19ClF2N6O4.C6H14N2.C3H3ClO.CH4O.CH4/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-9-17(15-39)38(4)5)36-28-33-16-32-27(37-28)35-21-12-19(30)20(31)11-18(21)29(3,41)8-2;1-6-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35-8-7-15(13-35)34(3)4;1-6-26(2,37)16-9-18(28)17(27)10-20(16)32-24-30-14-31-25(34-24)33-21-11-19(29)22(12-23(21)38-5)36-8-7-15(13-36)35(3)4;1-4-20(2,30)10-5-12(22)11(21)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-8(2)6-3-4-7-5-6;1-2-3(4)5;1-2;/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33);9-12,14-15,37H,6-8,13,29H2,1-5H3,(H2,30,31,32,33,34);5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);6-7H,3-5H2,1-2H3;2H,1H2;2H,1H3;1H4/t17-,29?;2*15-,26?;;6-;;;/m111.1.../s1
• InChIKey: BTCHVLKPJLDSFK-JXHAJHEGSA-N
• XLogP: 20.28
• TPSA: 582.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.86
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride?

The IUPAC name of 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride (CID 157453714) is 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride.

What is the SMILES notation for 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride?

The canonical SMILES for 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3cc(Cl)c(F)cc3C(C)(O)CC)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc(N)c(N3CC[C@@H](N(C)C)C3)cc2OC)n1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H](N(C)C)C3)cc2OC)n1.CN(C)[C@@H]1CCNC1.CO.

What is the InChIKey of 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride?

The InChIKey is BTCHVLKPJLDSFK-JXHAJHEGSA-N. The full InChI is InChI=1S/C29H36ClFN8O3.C26H32ClFN8O4.C26H34ClFN8O2.C20H19ClF2N6O4.C6H14N2.C3H3ClO.CH4O.CH4/c1-7-26(40)34-22-13-23(25(42-6)14-24(22)39-10-9-17(15-39)38(4)5)36-28-33-16-32-27(37-28)35-21-12-19(30)20(31)11-18(21)29(3,41)8-2;1-6-26(2,37)16-9-18(28)17(27)10-19(16)31-24-29-14-30-25(33-24)32-20-11-22(36(38)39)21(12-23(20)40-5)35-8-7-15(13-35)34(3)4;1-6-26(2,37)16-9-18(28)17(27)10-20(16)32-24-30-14-31-25(34-24)33-21-11-19(29)22(12-23(21)38-5)36-8-7-15(13-36)35(3)4;1-4-20(2,30)10-5-12(22)11(21)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-8(2)6-3-4-7-5-6;1-2-3(4)5;1-2;/h7,11-14,16-17,41H,1,8-10,15H2,2-6H3,(H,34,40)(H2,32,33,35,36,37);9-12,14-15,37H,6-8,13H2,1-5H3,(H2,29,30,31,32,33);9-12,14-15,37H,6-8,13,29H2,1-5H3,(H2,30,31,32,33,34);5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);6-7H,3-5H2,1-2H3;2H,1H2;2H,1H3;1H4/t17-,29?;2*15-,26?;;6-;;;/m111.1.../s1.

What are the key properties of 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride?

2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride has a molecular weight of 2452.86 g/mol, XLogP of 20.28, 40 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[5-amino-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]butan-2-ol;2-[4-chloro-2-[[4-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 157453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).