N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide

C29H28F2N6O2 — CID 155309259

About N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 155309259) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309259
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)c(C(F)F)c1
• InChI: InChI=1S/C29H28F2N6O2/c1-16(2)28(38)35-19-10-11-20(21(14-19)25(30)31)24-22(23-26(32)33-15-34-27(23)36(24)3)17-6-8-18(9-7-17)29(39)37-12-4-5-13-37/h6-11,14-15,25H,1,4-5,12-13H2,2-3H3,(H,35,38)(H2,32,33,34)
• InChIKey: UDHSCKWROLNSOO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide (CID 155309259) is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)c(C(F)F)c1.

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

The InChIKey is UDHSCKWROLNSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-16(2)28(38)35-19-10-11-20(21(14-19)25(30)31)24-22(23-26(32)33-15-34-27(23)36(24)3)17-6-8-18(9-7-17)29(39)37-12-4-5-13-37/h6-11,14-15,25H,1,4-5,12-13H2,2-3H3,(H,35,38)(H2,32,33,34).

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

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 530.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-(difluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).