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

C165H213ClFN41O24S4 — CID 157151268

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

acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride (PubChem CID 157151268) has the molecular formula C165H213ClFN41O24S4 and a molecular weight of 3337.50 g/mol. Its IUPAC name is acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride
• PubChem CID: 157151268
• Molecular Formula: C165H213ClFN41O24S4
• Molecular Weight: 3337.50 g/mol
• Exact Mass: 3334.53
• IUPAC Name: acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CC#N.CN1CCN(C2CCNCC2)CC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/2C33H40N8O2.C30H36N8O3.C30H38N8O.C20H16FN5O3.C10H21N3.C3H3ClO.C2H3N.4CH4O3S/c2*1-5-32(42)35-27-20-28(37-33-34-13-10-26(36-33)25-22-39(3)29-9-7-6-8-24(25)29)31(43-4)21-30(27)41-14-11-23(12-15-41)40-18-16-38(2)17-19-40;1-34-14-16-36(17-15-34)21-9-12-37(13-10-21)27-19-29(41-3)25(18-28(27)38(39)40)33-30-31-11-8-24(32-30)23-20-35(2)26-7-5-4-6-22(23)26;1-35-14-16-37(17-15-35)21-9-12-38(13-10-21)28-19-29(39-3)26(18-24(28)31)34-30-32-11-8-25(33-30)23-20-36(2)27-7-5-4-6-22(23)27;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;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;1-2-3(4)5;1-2-3;4*1-5(2,3)4/h2*5-10,13,20-23H,1,11-12,14-19H2,2-4H3,(H,35,42)(H,34,36,37);4-8,11,18-21H,9-10,12-17H2,1-3H3,(H,31,32,33);4-8,11,18-21H,9-10,12-17,31H2,1-3H3,(H,32,33,34);3-11H,1-2H3,(H,22,23,24);10-11H,2-9H2,1H3;2H,1H2;1H3;4*1H3,(H,2,3,4)
• InChIKey: ZAZWMRNQWCFPQC-UHFFFAOYSA-N
• XLogP: 22.06
• TPSA: 746.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 57
• Rotatable Bonds: 36
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3337.50
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	57

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

The IUPAC name of acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride (CID 157151268) is acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride.

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

The canonical SMILES for acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CC#N.CN1CCN(C2CCNCC2)CC1.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.

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

The InChIKey is ZAZWMRNQWCFPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H40N8O2.C30H36N8O3.C30H38N8O.C20H16FN5O3.C10H21N3.C3H3ClO.C2H3N.4CH4O3S/c2*1-5-32(42)35-27-20-28(37-33-34-13-10-26(36-33)25-22-39(3)29-9-7-6-8-24(25)29)31(43-4)21-30(27)41-14-11-23(12-15-41)40-18-16-38(2)17-19-40;1-34-14-16-36(17-15-34)21-9-12-37(13-10-21)27-19-29(41-3)25(18-28(27)38(39)40)33-30-31-11-8-24(32-30)23-20-35(2)26-7-5-4-6-22(23)26;1-35-14-16-37(17-15-35)21-9-12-38(13-10-21)28-19-29(39-3)26(18-24(28)31)34-30-32-11-8-25(33-30)23-20-36(2)27-7-5-4-6-22(23)27;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;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;1-2-3(4)5;1-2-3;4*1-5(2,3)4/h2*5-10,13,20-23H,1,11-12,14-19H2,2-4H3,(H,35,42)(H,34,36,37);4-8,11,18-21H,9-10,12-17H2,1-3H3,(H,31,32,33);4-8,11,18-21H,9-10,12-17,31H2,1-3H3,(H,32,33,34);3-11H,1-2H3,(H,22,23,24);10-11H,2-9H2,1H3;2H,1H2;1H3;4*1H3,(H,2,3,4).

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

acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride has a molecular weight of 3337.50 g/mol, XLogP of 22.06, 36 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;methanesulfonic acid;bis(N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide);4-methoxy-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzene-1,3-diamine;N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine;1-methyl-4-piperidin-4-ylpiperazine;prop-2-enoyl chloride is sourced from PubChem (CID 157151268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).