(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide

C120H114ClF2N35O12S — CID 157267220

IUPAC(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4ccc(Cl)cn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncccc4F)cc3)c3c(N)ncnc32)c1.Cc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sn1
InChIInChI=1S/C31H29ClN8O3.2C30H28FN9O3.C29H29N9O3S/c1-37(2)15-5-8-27(42)38(3)24-6-4-7-25(17-24)40-30-28(29(33)35-19-36-30)39(31(40)43)23-13-9-20(10-14-23)26(41)16-22-12-11-21(32)18-34-22;1-37(2)16-6-10-24(41)38(3)21-7-4-8-22(17-21)40-28-25(26(32)34-18-35-28)39(30(40)43)20-13-11-19(12-14-20)29(42)36-27-23(31)9-5-15-33-27;1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21;1-18-15-23(42-34-18)33-28(40)19-10-12-20(13-11-19)37-25-26(30)31-17-32-27(25)38(29(37)41)22-8-5-7-21(16-22)36(4)24(39)9-6-14-35(2)3/h4-14,17-19H,15-16H2,1-3H3,(H2,33,35,36);4-15,17-18H,16H2,1-3H3,(H2,32,34,35)(H,33,36,42);4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35);5-13,15-17H,14H2,1-4H3,(H,33,40)(H2,30,31,32)/b8-5+;10-6+;8-5+;9-6+
InChIKeyAYDBKVYHYYKDRO-LYSZUTJPSA-N
MW2343.98 g/mol
LogP13.00
Rot. Bonds33

About (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide

(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide (PubChem CID 157267220) has the molecular formula C120H114ClF2N35O12S and a molecular weight of 2343.98 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide
PubChem CID157267220
Molecular FormulaC120H114ClF2N35O12S
Molecular Weight2343.98 g/mol
Exact Mass2341.88
IUPAC Name(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4ccc(Cl)cn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncccc4F)cc3)c3c(N)ncnc32)c1.Cc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sn1
InChIInChI=1S/C31H29ClN8O3.2C30H28FN9O3.C29H29N9O3S/c1-37(2)15-5-8-27(42)38(3)24-6-4-7-25(17-24)40-30-28(29(33)35-19-36-30)39(31(40)43)23-13-9-20(10-14-23)26(41)16-22-12-11-21(32)18-34-22;1-37(2)16-6-10-24(41)38(3)21-7-4-8-22(17-21)40-28-25(26(32)34-18-35-28)39(30(40)43)20-13-11-19(12-14-20)29(42)36-27-23(31)9-5-15-33-27;1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21;1-18-15-23(42-34-18)33-28(40)19-10-12-20(13-11-19)37-25-26(30)31-17-32-27(25)38(29(37)41)22-8-5-7-21(16-22)36(4)24(39)9-6-14-35(2)3/h4-14,17-19H,15-16H2,1-3H3,(H2,33,35,36);4-15,17-18H,16H2,1-3H3,(H2,32,34,35)(H,33,36,42);4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35);5-13,15-17H,14H2,1-4H3,(H,33,40)(H2,30,31,32)/b8-5+;10-6+;8-5+;9-6+
InChIKeyAYDBKVYHYYKDRO-LYSZUTJPSA-N
XLogP13.00
TPSA565.05 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.98
LogP ≤ 513.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide?
The IUPAC name of (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide (CID 157267220) is (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide.
What is the SMILES notation for (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide?
The canonical SMILES for (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Cc4ccc(Cl)cn4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncccc4F)cc3)c3c(N)ncnc32)c1.Cc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)sn1.
What is the InChIKey of (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide?
The InChIKey is AYDBKVYHYYKDRO-LYSZUTJPSA-N. The full InChI is InChI=1S/C31H29ClN8O3.2C30H28FN9O3.C29H29N9O3S/c1-37(2)15-5-8-27(42)38(3)24-6-4-7-25(17-24)40-30-28(29(33)35-19-36-30)39(31(40)43)23-13-9-20(10-14-23)26(41)16-22-12-11-21(32)18-34-22;1-37(2)16-6-10-24(41)38(3)21-7-4-8-22(17-21)40-28-25(26(32)34-18-35-28)39(30(40)43)20-13-11-19(12-14-20)29(42)36-27-23(31)9-5-15-33-27;1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21;1-18-15-23(42-34-18)33-28(40)19-10-12-20(13-11-19)37-25-26(30)31-17-32-27(25)38(29(37)41)22-8-5-7-21(16-22)36(4)24(39)9-6-14-35(2)3/h4-14,17-19H,15-16H2,1-3H3,(H2,33,35,36);4-15,17-18H,16H2,1-3H3,(H2,32,34,35)(H,33,36,42);4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35);5-13,15-17H,14H2,1-4H3,(H,33,40)(H2,30,31,32)/b8-5+;10-6+;8-5+;9-6+.
What are the key properties of (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide?
(E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide has a molecular weight of 2343.98 g/mol, XLogP of 13.00, 33 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-7-[4-[2-(5-chloro-2-pyridinyl)acetyl]phenyl]-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-fluoro-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide is sourced from PubChem (CID 157267220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).