N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C30H32N6O3 — CID 155722932

About N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155722932) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155722932
• Molecular Formula: C30H32N6O3
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC(OC)C4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C30H32N6O3/c1-18(2)29(37)34-22-13-11-20(12-14-22)26-24(25-27(31)32-17-33-28(25)35(26)3)19-7-9-21(10-8-19)30(38)36-15-5-6-23(16-36)39-4/h7-14,17,23H,1,5-6,15-16H2,2-4H3,(H,34,37)(H2,31,32,33)
• InChIKey: QAASVAVVIVTWBM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155722932) is N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC(OC)C4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is QAASVAVVIVTWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-18(2)29(37)34-22-13-11-20(12-14-22)26-24(25-27(31)32-17-33-28(25)35(26)3)19-7-9-21(10-8-19)30(38)36-15-5-6-23(16-36)39-4/h7-14,17,23H,1,5-6,15-16H2,2-4H3,(H,34,37)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 524.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155722932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).