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

C33H32N6O2 — CID 78039053

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

N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 78039053) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 78039053
• Molecular Formula: C33H32N6O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.26
• IUPAC Name: N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C33H32N6O2/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36)
• InChIKey: NARJNVJAUDCMNV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 78039053) is N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

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

The canonical SMILES for N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)C=CCN(C)C1CC1)c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.

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

The InChIKey is NARJNVJAUDCMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36).

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

N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 544.66 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 78039053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).