1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C44H42N12O3S — CID 159512227

About 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159512227) has the molecular formula C44H42N12O3S and a molecular weight of 818.97 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159512227
• Molecular Formula: C44H42N12O3S
• Molecular Weight: 818.97 g/mol
• Exact Mass: 818.32
• IUPAC Name: 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2cc(-c3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H21N5O2S.C21H21N7O/c1-4-19(29)27-6-5-15(10-27)28-11-16(20-22(24)25-12-26-23(20)28)18-9-14-7-13(2)8-17(30-3)21(14)31-18;1-3-18(29)27-7-6-14(9-27)28-10-15(19-20(22)23-11-24-21(19)28)13-4-5-16-17(8-13)26-12(2)25-16/h1,7-9,11-12,15H,5-6,10H2,2-3H3,(H2,24,25,26);3-5,8,10-11,14H,1,6-7,9H2,2H3,(H,25,26)(H2,22,23,24)
• InChIKey: MATBMBAWWXNKDQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 191.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.97
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159512227) is 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C#CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2cc(-c3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is MATBMBAWWXNKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C21H21N7O/c1-4-19(29)27-6-5-15(10-27)28-11-16(20-22(24)25-12-26-23(20)28)18-9-14-7-13(2)8-17(30-3)21(14)31-18;1-3-18(29)27-7-6-14(9-27)28-10-15(19-20(22)23-11-24-21(19)28)13-4-5-16-17(8-13)26-12(2)25-16/h1,7-9,11-12,15H,5-6,10H2,2-3H3,(H2,24,25,26);3-5,8,10-11,14H,1,6-7,9H2,2H3,(H,25,26)(H2,22,23,24).

What are the key properties of 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 818.97 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159512227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).