acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride

C149H184ClFN36O21S3 — CID 157496416

About acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride

acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride (PubChem CID 157496416) has the molecular formula C149H184ClFN36O21S3 and a molecular weight of 2965.99 g/mol. Its IUPAC name is acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride
• PubChem CID: 157496416
• Molecular Formula: C149H184ClFN36O21S3
• Molecular Weight: 2965.99 g/mol
• Exact Mass: 2963.33
• IUPAC Name: acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)CC1.CC#N.CN(C)C1CCNCC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N(C)C)CC2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/2C30H35N7O2.C27H31N7O3.C27H33N7O.C20H16FN5O3.C7H16N2.C3H3ClO.C2H3N.3CH4O3S/c2*1-6-29(38)32-24-17-25(28(39-5)18-27(24)37-15-12-20(13-16-37)35(2)3)34-30-31-14-11-23(33-30)22-19-36(4)26-10-8-7-9-21(22)26;1-31(2)18-10-13-33(14-11-18)24-16-26(37-4)22(15-25(24)34(35)36)30-27-28-12-9-21(29-27)20-17-32(3)23-8-6-5-7-19(20)23;1-32(2)18-10-13-34(14-11-18)25-16-26(35-4)23(15-21(25)28)31-27-29-12-9-22(30-27)20-17-33(3)24-8-6-5-7-19(20)24;1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2;1-9(2)7-3-5-8-6-4-7;1-2-3(4)5;1-2-3;3*1-5(2,3)4/h2*6-11,14,17-20H,1,12-13,15-16H2,2-5H3,(H,32,38)(H,31,33,34);5-9,12,15-18H,10-11,13-14H2,1-4H3,(H,28,29,30);5-9,12,15-18H,10-11,13-14,28H2,1-4H3,(H,29,30,31);3-11H,1-2H3,(H,22,23,24);7-8H,3-6H2,1-2H3;2H,1H2;1H3;3*1H3,(H,2,3,4)
• InChIKey: FOPRPOFRNCNCRO-UHFFFAOYSA-N
• XLogP: 24.13
• TPSA: 675.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 50
• Rotatable Bonds: 36
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2965.99
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	50

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 acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride?

The IUPAC name of acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride (CID 157496416) is acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride.

What is the SMILES notation for acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride?

The canonical SMILES for acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)CC1.CC#N.CN(C)C1CCNCC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N(C)C)CC2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride?

The InChIKey is FOPRPOFRNCNCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35N7O2.C27H31N7O3.C27H33N7O.C20H16FN5O3.C7H16N2.C3H3ClO.C2H3N.3CH4O3S/c2*1-6-29(38)32-24-17-25(28(39-5)18-27(24)37-15-12-20(13-16-37)35(2)3)34-30-31-14-11-23(33-30)22-19-36(4)26-10-8-7-9-21(22)26;1-31(2)18-10-13-33(14-11-18)24-16-26(37-4)22(15-25(24)34(35)36)30-27-28-12-9-21(29-27)20-17-32(3)23-8-6-5-7-19(20)23;1-32(2)18-10-13-34(14-11-18)25-16-26(35-4)23(15-21(25)28)31-27-29-12-9-22(30-27)20-17-33(3)24-8-6-5-7-19(20)24;1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2;1-9(2)7-3-5-8-6-4-7;1-2-3(4)5;1-2-3;3*1-5(2,3)4/h2*6-11,14,17-20H,1,12-13,15-16H2,2-5H3,(H,32,38)(H,31,33,34);5-9,12,15-18H,10-11,13-14H2,1-4H3,(H,28,29,30);5-9,12,15-18H,10-11,13-14,28H2,1-4H3,(H,29,30,31);3-11H,1-2H3,(H,22,23,24);7-8H,3-6H2,1-2H3;2H,1H2;1H3;3*1H3,(H,2,3,4).

What are the key properties of acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride?

acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride has a molecular weight of 2965.99 g/mol, XLogP of 24.13, 36 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;bis(N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide);4-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,3-diamine;N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;N,N-dimethylpiperidin-4-amine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;prop-2-enoyl chloride is sourced from PubChem (CID 157496416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).