1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C25H28ClN7O2 — CID 170746866

About 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746866) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746866
• Molecular Formula: C25H28ClN7O2
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/C(COc1ccc(Nc2ncnc3[nH]cc(C4CCN(C(=O)C=C)CC4)c23)cc1Cl)=C(/C)N
• InChI: InChI=1S/C25H28ClN7O2/c1-3-22(34)33-8-6-16(7-9-33)19-12-29-24-23(19)25(31-14-30-24)32-18-4-5-21(20(26)10-18)35-13-17(11-27)15(2)28/h3-5,10-12,14,16,27H,1,6-9,13,28H2,2H3,(H2,29,30,31,32)/b17-15+,27-11+
• InChIKey: UPDSAZXNJFEJGJ-RHOKTZJXSA-N
• XLogP: 4.51
• TPSA: 133.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746866) is 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is [H]/N=C/C(COc1ccc(Nc2ncnc3[nH]cc(C4CCN(C(=O)C=C)CC4)c23)cc1Cl)=C(/C)N.

What is the InChIKey of 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is UPDSAZXNJFEJGJ-RHOKTZJXSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-3-22(34)33-8-6-16(7-9-33)19-12-29-24-23(19)25(31-14-30-24)32-18-4-5-21(20(26)10-18)35-13-17(11-27)15(2)28/h3-5,10-12,14,16,27H,1,6-9,13,28H2,2H3,(H2,29,30,31,32)/b17-15+,27-11+.

What are the key properties of 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 494.00 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).