1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C24H22N7O+ — CID 170387993

About 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170387993) has the molecular formula C24H22N7O+ and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170387993
• Molecular Formula: C24H22N7O+
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(/C=[N+]2\C=C(C#Cc3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H22N7O/c1-3-21(32)30-9-8-17(11-30)12-31-13-18(22-23(25)26-14-27-24(22)31)6-4-16-5-7-19-20(10-16)29-15(2)28-19/h3,5,7,10,12-14,17H,1,8-9,11H2,2H3,(H,28,29)(H2,25,26,27)/q+1/b31-12+
• InChIKey: MVNFNGAVCJNJGC-KLPHOBTLSA-N
• XLogP: 2.40
• TPSA: 103.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170387993) is 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(/C=[N+]2\C=C(C#Cc3ccc4nc(C)[nH]c4c3)c3c(N)ncnc32)C1.

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

The InChIKey is MVNFNGAVCJNJGC-KLPHOBTLSA-N. The full InChI is InChI=1S/C24H22N7O/c1-3-21(32)30-9-8-17(11-30)12-31-13-18(22-23(25)26-14-27-24(22)31)6-4-16-5-7-19-20(10-16)29-15(2)28-19/h3,5,7,10,12-14,17H,1,8-9,11H2,2H3,(H,28,29)(H2,25,26,27)/q+1/b31-12+.

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

1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-amino-5-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-ium-7-ylidene]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170387993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).