2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C19H26FN7O2 — CID 156843274

About 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156843274) has the molecular formula C19H26FN7O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156843274
• Molecular Formula: C19H26FN7O2
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.21
• IUPAC Name: 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(CC2=CNNC2C)C3)CC1
• InChI: InChI=1S/C19H26FN7O2/c1-12(20)18(28)27-6-4-26(5-7-27)17-15-10-25(9-14-8-21-24-13(14)2)11-16(15)22-19(23-17)29-3/h8,13,21,24H,1,4-7,9-11H2,2-3H3
• InChIKey: JAPLMQZBUAEQFV-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156843274) is 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(CC2=CNNC2C)C3)CC1.

What is the InChIKey of 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JAPLMQZBUAEQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O2/c1-12(20)18(28)27-6-4-26(5-7-27)17-15-10-25(9-14-8-21-24-13(14)2)11-16(15)22-19(23-17)29-3/h8,13,21,24H,1,4-7,9-11H2,2-3H3.

What are the key properties of 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.46 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).