N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide

C31H34N8O3 — CID 154988957

About N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide

N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide (PubChem CID 154988957) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide
• PubChem CID: 154988957
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCN(c2ccnc(CC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C31H34N8O3/c1-2-28(40)36-23-4-3-11-39(19-23)25-9-10-32-24(16-25)17-29(41)35-22-7-5-21(6-8-22)27-18-26-30(37-27)33-20-34-31(26)38-12-14-42-15-13-38/h2,5-10,16,18,20,23H,1,3-4,11-15,17,19H2,(H,35,41)(H,36,40)(H,33,34,37)
• InChIKey: SFYJSDXQYMFJAL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
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-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide (CID 154988957) is N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCCN(c2ccnc(CC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide?

The InChIKey is SFYJSDXQYMFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-2-28(40)36-23-4-3-11-39(19-23)25-9-10-32-24(16-25)17-29(41)35-22-7-5-21(6-8-22)27-18-26-30(37-27)33-20-34-31(26)38-12-14-42-15-13-38/h2,5-10,16,18,20,23H,1,3-4,11-15,17,19H2,(H,35,41)(H,36,40)(H,33,34,37).

What are the key properties of N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide?

N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 566.67 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 154988957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).