1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C27H26FN7O2 — CID 170392867

About 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170392867) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170392867
• Molecular Formula: C27H26FN7O2
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.21
• IUPAC Name: 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2cc(C#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncnc32)C[C@@H]1COC
• InChI: InChI=1S/C27H26FN7O2/c1-3-24(36)33-12-19(9-20(33)13-37-2)34-11-17(25-26(29)30-14-31-27(25)34)5-4-16-8-22-23(10-21(16)28)35(15-32-22)18-6-7-18/h3,8,10-11,14-15,18-20H,1,6-7,9,12-13H2,2H3,(H2,29,30,31)/t19?,20-/m1/s1
• InChIKey: XOCMJGROFRUANM-GFOWMXPYSA-N
• XLogP: 3.21
• TPSA: 104.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170392867) is 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cc(C#Cc3cc4ncn(C5CC5)c4cc3F)c3c(N)ncnc32)C[C@@H]1COC.

What is the InChIKey of 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XOCMJGROFRUANM-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-3-24(36)33-12-19(9-20(33)13-37-2)34-11-17(25-26(29)30-14-31-27(25)34)5-4-16-8-22-23(10-21(16)28)35(15-32-22)18-6-7-18/h3,8,10-11,14-15,18-20H,1,6-7,9,12-13H2,2H3,(H2,29,30,31)/t19?,20-/m1/s1.

What are the key properties of 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 499.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170392867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).