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

C29H27N7O2 — CID 155309310

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

N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309310) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-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-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309310
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-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)N4CCC[C@@H]4C#N)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H27N7O2/c1-17(2)28(37)34-21-12-10-19(11-13-21)25-23(24-26(31)32-16-33-27(24)35(25)3)18-6-8-20(9-7-18)29(38)36-14-4-5-22(36)15-30/h6-13,16,22H,1,4-5,14H2,2-3H3,(H,34,37)(H2,31,32,33)/t22-/m1/s1
• InChIKey: GPNSUVMKUZLFSM-JOCHJYFZSA-N
• XLogP: 4.53
• TPSA: 129.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.53
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-[(2R)-2-cyanopyrrolidine-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-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309310) is N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-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-[(2R)-2-cyanopyrrolidine-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-[(2R)-2-cyanopyrrolidine-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)N4CCC[C@@H]4C#N)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is GPNSUVMKUZLFSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-17(2)28(37)34-21-12-10-19(11-13-21)25-23(24-26(31)32-16-33-27(24)35(25)3)18-6-8-20(9-7-18)29(38)36-14-4-5-22(36)15-30/h6-13,16,22H,1,4-5,14H2,2-3H3,(H,34,37)(H2,31,32,33)/t22-/m1/s1.

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

N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 505.58 g/mol, XLogP of 4.53, 5 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-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).