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

C23H21FN8O2 — CID 163984852

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

1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 163984852) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 163984852
• Molecular Formula: C23H21FN8O2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.18
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nc(N(C)C)oc4cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H21FN8O2/c1-4-19(33)31-8-7-14(11-31)32-22-20(21(25)26-12-27-22)16(29-32)6-5-13-9-17-18(10-15(13)24)34-23(28-17)30(2)3/h4,9-10,12,14H,1,7-8,11H2,2-3H3,(H2,25,26,27)/t14-/m0/s1
• InChIKey: TVJDVHNMCHUBLF-AWEZNQCLSA-N
• XLogP: 2.11
• TPSA: 119.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 163984852) is 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nc(N(C)C)oc4cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is TVJDVHNMCHUBLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-4-19(33)31-8-7-14(11-31)32-22-20(21(25)26-12-27-22)16(29-32)6-5-13-9-17-18(10-15(13)24)34-23(28-17)30(2)3/h4,9-10,12,14H,1,7-8,11H2,2-3H3,(H2,25,26,27)/t14-/m0/s1.

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

1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 460.47 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163984852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).