N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C32H30N6O3 — CID 155309105

About N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309105) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309105
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C2CC(O)C2)cc1
• InChI: InChI=1S/C32H30N6O3/c1-18(2)32(40)37-22-11-7-21(8-12-22)29-27(20-9-13-25(14-10-20)41-26-6-4-5-19(3)36-26)28-30(33)34-17-35-31(28)38(29)23-15-24(39)16-23/h4-14,17,23-24,39H,1,15-16H2,2-3H3,(H,37,40)(H2,33,34,35)
• InChIKey: BXMMHEIAHHLNEI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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 N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309105) is N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C2CC(O)C2)cc1.

What is the InChIKey of N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is BXMMHEIAHHLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-18(2)32(40)37-22-11-7-21(8-12-22)29-27(20-9-13-25(14-10-20)41-26-6-4-5-19(3)36-26)28-30(33)34-17-35-31(28)38(29)23-15-24(39)16-23/h4-14,17,23-24,39H,1,15-16H2,2-3H3,(H,37,40)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 546.63 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).