1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H28N6O3 — CID 155309052

About 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309052) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309052
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3ccc(Oc4ccc(C)nc4)c(OC)c3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C27H28N6O3/c1-5-22(34)33-11-10-18(14-33)25-23(24-26(28)30-15-31-27(24)32(25)3)17-7-9-20(21(12-17)35-4)36-19-8-6-16(2)29-13-19/h5-9,12-13,15,18H,1,10-11,14H2,2-4H3,(H2,28,30,31)
• InChIKey: HINYRIVLVADZFK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	4.22
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-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309052) is 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(Oc4ccc(C)nc4)c(OC)c3)c3c(N)ncnc3n2C)C1.

What is the InChIKey of 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HINYRIVLVADZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-5-22(34)33-11-10-18(14-33)25-23(24-26(28)30-15-31-27(24)32(25)3)17-7-9-20(21(12-17)35-4)36-19-8-6-16(2)29-13-19/h5-9,12-13,15,18H,1,10-11,14H2,2-4H3,(H2,28,30,31).

What are the key properties of 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 484.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).