1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C24H22FN7O2 — CID 166973291

About 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166973291) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166973291
• Molecular Formula: C24H22FN7O2
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(N(C)C)oc4cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H22FN7O2/c1-4-20(33)31-8-7-16(12-31)32-11-15(21-22(26)27-13-28-23(21)32)6-5-14-9-18-19(10-17(14)25)34-24(29-18)30(2)3/h4,9-11,13,16H,1,7-8,12H2,2-3H3,(H2,26,27,28)/t16-/m0/s1
• InChIKey: VQFHAAFLPGAEQP-INIZCTEOSA-N
• XLogP: 2.72
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	2.72
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-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166973291) is 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(N(C)C)oc4cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is VQFHAAFLPGAEQP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-4-20(33)31-8-7-16(12-31)32-11-15(21-22(26)27-13-28-23(21)32)6-5-14-9-18-19(10-17(14)25)34-24(29-18)30(2)3/h4,9-11,13,16H,1,7-8,12H2,2-3H3,(H2,26,27,28)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 459.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166973291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).