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

C27H24N8O — CID 155308917

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

N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155308917) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 155308917
• Molecular Formula: C27H24N8O
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.21
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(N(C)c4ncccn4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H24N8O/c1-4-21(36)33-19-10-6-18(7-11-19)24-22(23-25(28)31-16-32-26(23)35(24)3)17-8-12-20(13-9-17)34(2)27-29-14-5-15-30-27/h4-16H,1H2,2-3H3,(H,33,36)(H2,28,31,32)
• InChIKey: REXBVHFLXNEOPY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
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-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155308917) is N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(N(C)c4ncccn4)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is REXBVHFLXNEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-4-21(36)33-19-10-6-18(7-11-19)24-22(23-25(28)31-16-32-26(23)35(24)3)17-8-12-20(13-9-17)34(2)27-29-14-5-15-30-27/h4-16H,1H2,2-3H3,(H,33,36)(H2,28,31,32).

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

N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 476.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155308917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).