6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine

C102H123Cl2FN26O4 — CID 159647517

About 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine

6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine (PubChem CID 159647517) has the molecular formula C102H123Cl2FN26O4 and a molecular weight of 1867.19 g/mol. Its IUPAC name is 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine.

Molecular Properties

• Compound Name: 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine
• PubChem CID: 159647517
• Molecular Formula: C102H123Cl2FN26O4
• Molecular Weight: 1867.19 g/mol
• Exact Mass: 1864.96
• IUPAC Name: 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine
• SMILES: C.C=C1N(c2ccc(Cl)cc2)c2c(N)ncnc2N1C1CCC(C2CCNCC2)CC1.C=C1N(c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2N1C1CCC(C2CCNCC2)CC1.C=C1N(c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2N1C1CCN(C2CCNCC2)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H34N6O.C28H33N7O.C23H29ClN6.C21H23ClFN7O2.CH4/c1-20-34(23-11-13-26(14-12-23)36-25-5-3-2-4-6-25)27-28(30)32-19-33-29(27)35(20)24-9-7-21(8-10-24)22-15-17-31-18-16-22;1-20-34(22-7-9-25(10-8-22)36-24-5-3-2-4-6-24)26-27(29)31-19-32-28(26)35(20)23-13-17-33(18-14-23)21-11-15-30-16-12-21;1-15-29(19-8-4-18(24)5-9-19)21-22(25)27-14-28-23(21)30(15)20-6-2-16(3-7-20)17-10-12-26-13-11-17;1-27(2)8-3-4-17(31)28-9-7-14(11-28)29-20-18(19(24)25-12-26-20)30(21(29)32)16-6-5-13(22)10-15(16)23;/h2-6,11-14,19,21-22,24,31H,1,7-10,15-18H2,(H2,30,32,33);2-10,19,21,23,30H,1,11-18H2,(H2,29,31,32);4-5,8-9,14,16-17,20,26H,1-3,6-7,10-13H2,(H2,25,27,28);3-6,10,12,14H,7-9,11H2,1-2H3,(H2,24,25,26);1H4/b;;;4-3+
• InChIKey: MRDHJJTVFVZADF-ZQIHSQCASA-N
• XLogP: 17.52
• TPSA: 334.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.19
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine?

The IUPAC name of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine (CID 159647517) is 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine.

What is the SMILES notation for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine?

The canonical SMILES for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine is C.C=C1N(c2ccc(Cl)cc2)c2c(N)ncnc2N1C1CCC(C2CCNCC2)CC1.C=C1N(c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2N1C1CCC(C2CCNCC2)CC1.C=C1N(c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2N1C1CCN(C2CCNCC2)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine?

The InChIKey is MRDHJJTVFVZADF-ZQIHSQCASA-N. The full InChI is InChI=1S/C29H34N6O.C28H33N7O.C23H29ClN6.C21H23ClFN7O2.CH4/c1-20-34(23-11-13-26(14-12-23)36-25-5-3-2-4-6-25)27-28(30)32-19-33-29(27)35(20)24-9-7-21(8-10-24)22-15-17-31-18-16-22;1-20-34(22-7-9-25(10-8-22)36-24-5-3-2-4-6-24)26-27(29)31-19-32-28(26)35(20)23-13-17-33(18-14-23)21-11-15-30-16-12-21;1-15-29(19-8-4-18(24)5-9-19)21-22(25)27-14-28-23(21)30(15)20-6-2-16(3-7-20)17-10-12-26-13-11-17;1-27(2)8-3-4-17(31)28-9-7-14(11-28)29-20-18(19(24)25-12-26-20)30(21(29)32)16-6-5-13(22)10-15(16)23;/h2-6,11-14,19,21-22,24,31H,1,7-10,15-18H2,(H2,30,32,33);2-10,19,21,23,30H,1,11-18H2,(H2,29,31,32);4-5,8-9,14,16-17,20,26H,1-3,6-7,10-13H2,(H2,25,27,28);3-6,10,12,14H,7-9,11H2,1-2H3,(H2,24,25,26);1H4/b;;;4-3+;.

What are the key properties of 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine?

6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine has a molecular weight of 1867.19 g/mol, XLogP of 17.52, 18 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-(4-chloro-2-fluorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;7-(4-chlorophenyl)-8-methylidene-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;methane;8-methylidene-7-(4-phenoxyphenyl)-9-(4-piperidin-4-ylcyclohexyl)purin-6-amine;8-methylidene-7-(4-phenoxyphenyl)-9-(1-piperidin-4-ylpiperidin-4-yl)purin-6-amine is sourced from PubChem (CID 159647517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).