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

C28H30F2N6O2 — CID 155309439

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

N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309439) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309439
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(C(=O)N4CCCC4)CC3(F)F)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H30F2N6O2/c1-16(2)26(37)34-19-9-6-17(7-10-19)23-21(22-24(31)32-15-33-25(22)35(23)3)20-11-8-18(14-28(20,29)30)27(38)36-12-4-5-13-36/h6-7,9-11,15,18H,1,4-5,8,12-14H2,2-3H3,(H,34,37)(H2,31,32,33)
• InChIKey: VVNWQFQLZQHXSA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.78
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-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309439) is N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(C(=O)N4CCCC4)CC3(F)F)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is VVNWQFQLZQHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-16(2)26(37)34-19-9-6-17(7-10-19)23-21(22-24(31)32-15-33-25(22)35(23)3)20-11-8-18(14-28(20,29)30)27(38)36-12-4-5-13-36/h6-7,9-11,15,18H,1,4-5,8,12-14H2,2-3H3,(H,34,37)(H2,31,32,33).

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

N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 520.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).