6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one

6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one (PubChem CID 158663248) has the molecular formula C68H82Cl2N20O6 and a molecular weight of 1346.44 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one.

Molecular Properties

Compound Name	6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one
PubChem CID	158663248
Molecular Formula	C68H82Cl2N20O6
Molecular Weight	1346.44 g/mol
Exact Mass	1344.61
IUPAC Name	6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one
SMILES	C=C1N(c2ccc(Cl)cc2)c2c(N)ncnc2N1C1CCC(N(C)C(=O)/C=C/CC)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C
InChI	InChI=1S/C24H29ClN6O.C23H29N7O3.C21H24ClN7O2/c1-4-5-6-21(32)29(3)18-11-13-20(14-12-18)31-16(2)30(19-9-7-17(25)8-10-19)22-23(26)27-15-28-24(22)31;1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h5-10,15,18,20H,2,4,11-14H2,1,3H3,(H2,26,27,28);5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b2*6-5+;4-3+
InChIKey	IDAFHKSECLRQBJ-JSOQBSODSA-N
XLogP	7.96
TPSA	292.38 Å²
H-Bond Donors	3
H-Bond Acceptors	23
Rotatable Bonds	16
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.44
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one (CID 158663248) is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one.

What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one is C=C1N(c2ccc(Cl)cc2)c2c(N)ncnc2N1C1CCC(N(C)C(=O)/C=C/CC)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.

What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

The InChIKey is IDAFHKSECLRQBJ-JSOQBSODSA-N. The full InChI is InChI=1S/C24H29ClN6O.C23H29N7O3.C21H24ClN7O2/c1-4-5-6-21(32)29(3)18-11-13-20(14-12-18)31-16(2)30(19-9-7-17(25)8-10-19)22-23(26)27-15-28-24(22)31;1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15/h5-10,15,18,20H,2,4,11-14H2,1,3H3,(H2,26,27,28);5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b2*6-5+;4-3+.

What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one?

Where does this data come from?

All data for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one is sourced from PubChem (CID 158663248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).