1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H31FN6O — CID 121375587

About 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375587) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375587
• Molecular Formula: C25H31FN6O
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.25
• IUPAC Name: 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CCN(C3CCC3)C4)ncc2F)C1
• InChI: InChI=1S/C25H31FN6O/c1-2-23(33)32-11-4-5-20(16-32)28-24-22(26)14-27-25(30-24)29-19-9-8-18-15-31(21-6-3-7-21)12-10-17(18)13-19/h2,8-9,13-14,20-21H,1,3-7,10-12,15-16H2,(H2,27,28,29,30)
• InChIKey: VOAPVMGCPFQDBZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375587) is 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CCN(C3CCC3)C4)ncc2F)C1.

What is the InChIKey of 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VOAPVMGCPFQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-2-23(33)32-11-4-5-20(16-32)28-24-22(26)14-27-25(30-24)29-19-9-8-18-15-31(21-6-3-7-21)12-10-17(18)13-19/h2,8-9,13-14,20-21H,1,3-7,10-12,15-16H2,(H2,27,28,29,30).

What are the key properties of 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 450.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).