1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C21H21F2N7O4 — CID 169089447

About 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089447) has the molecular formula C21H21F2N7O4 and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]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-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089447
• Molecular Formula: C21H21F2N7O4
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.16
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C(=O)Cc3c(F)c(OC)nc(OC)c3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C21H21F2N7O4/c1-4-13(32)29-6-5-10(8-29)30-19-14(18(24)25-9-26-19)17(28-30)12(31)7-11-15(22)20(33-2)27-21(34-3)16(11)23/h4,9-10H,1,5-8H2,2-3H3,(H2,24,25,26)/t10-/m0/s1
• InChIKey: RZTAIHQNIJQRTF-JTQLQIEISA-N
• XLogP: 1.48
• TPSA: 138.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]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-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169089447) is 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]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-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]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-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C(=O)Cc3c(F)c(OC)nc(OC)c3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is RZTAIHQNIJQRTF-JTQLQIEISA-N. The full InChI is InChI=1S/C21H21F2N7O4/c1-4-13(32)29-6-5-10(8-29)30-19-14(18(24)25-9-26-19)17(28-30)12(31)7-11-15(22)20(33-2)27-21(34-3)16(11)23/h4,9-10H,1,5-8H2,2-3H3,(H2,24,25,26)/t10-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 473.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)acetyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).