1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H23ClN6O3 — CID 134264725

About 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134264725) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134264725
• Molecular Formula: C25H23ClN6O3
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.15
• IUPAC Name: 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(OC)ccn4)cc3Cl)n3c(N)nccc23)C1
• InChI: InChI=1S/C25H23ClN6O3/c1-3-22(33)31-11-8-15(14-31)23-20-7-10-29-25(27)32(20)24(30-23)18-5-4-17(12-19(18)26)35-21-13-16(34-2)6-9-28-21/h3-7,9-10,12-13,15H,1,8,11,14H2,2H3,(H2,27,29)
• InChIKey: SYCDDBALBNHUEM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
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 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134264725) is 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(OC)ccn4)cc3Cl)n3c(N)nccc23)C1.

What is the InChIKey of 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is SYCDDBALBNHUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-3-22(33)31-11-8-15(14-31)23-20-7-10-29-25(27)32(20)24(30-23)18-5-4-17(12-19(18)26)35-21-13-16(34-2)6-9-28-21/h3-7,9-10,12-13,15H,1,8,11,14H2,2H3,(H2,27,29).

What are the key properties of 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 490.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-3-[2-chloro-4-[(4-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).