N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide

C32H32N6O3 — CID 163376351

About N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide

N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide (PubChem CID 163376351) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
• PubChem CID: 163376351
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H](C)C(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C)CC1
• InChI: InChI=1S/C32H32N6O3/c1-4-27(39)36-21(2)32(40)38-18-16-22(17-19-38)10-15-26-28(29-30(33)34-20-35-31(29)37(26)3)23-11-13-25(14-12-23)41-24-8-6-5-7-9-24/h4-9,11-14,20-22H,1,16-19H2,2-3H3,(H,36,39)(H2,33,34,35)/t21-/m0/s1
• InChIKey: OKDBERNVRBOYJP-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?

The IUPAC name of N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide (CID 163376351) is N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide is C=CC(=O)N[C@@H](C)C(=O)N1CCC(C#Cc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C)CC1.

What is the InChIKey of N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?

The InChIKey is OKDBERNVRBOYJP-NRFANRHFSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-4-27(39)36-21(2)32(40)38-18-16-22(17-19-38)10-15-26-28(29-30(33)34-20-35-31(29)37(26)3)23-11-13-25(14-12-23)41-24-8-6-5-7-9-24/h4-9,11-14,20-22H,1,16-19H2,2-3H3,(H,36,39)(H2,33,34,35)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide?

N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide has a molecular weight of 548.65 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-1-oxopropan-2-yl]prop-2-enamide is sourced from PubChem (CID 163376351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).