4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C29H29N7O — CID 25271522

About 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 25271522) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 25271522
• Molecular Formula: C29H29N7O
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.24
• IUPAC Name: 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1nc2cccc(C#Cc3nc(Nc4ccc(N5CCOCC5)cc4)nc4[nH]ccc34)c2n1C(C)C
• InChI: InChI=1S/C29H29N7O/c1-19(2)36-20(3)31-26-6-4-5-21(27(26)36)7-12-25-24-13-14-30-28(24)34-29(33-25)32-22-8-10-23(11-9-22)35-15-17-37-18-16-35/h4-6,8-11,13-14,19H,15-18H2,1-3H3,(H2,30,32,33,34)
• InChIKey: NEWLYJVRDCXHAG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 25271522) is 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2cccc(C#Cc3nc(Nc4ccc(N5CCOCC5)cc4)nc4[nH]ccc34)c2n1C(C)C.

What is the InChIKey of 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is NEWLYJVRDCXHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-19(2)36-20(3)31-26-6-4-5-21(27(26)36)7-12-25-24-13-14-30-28(24)34-29(33-25)32-22-8-10-23(11-9-22)35-15-17-37-18-16-35/h4-6,8-11,13-14,19H,15-18H2,1-3H3,(H2,30,32,33,34).

What are the key properties of 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 491.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 25271522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).