1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide

C28H35N7O4 — CID 170609511

About 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide

1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide (PubChem CID 170609511) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide
• PubChem CID: 170609511
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide
• SMILES: CN(C)C(=O)/C=C/CN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C28H35N7O4/c1-33(2)24(36)4-3-11-34-12-9-28(38,10-13-34)27(37)31-21-7-5-20(6-8-21)23-18-22-25(32-23)29-19-30-26(22)35-14-16-39-17-15-35/h3-8,18-19,38H,9-17H2,1-2H3,(H,31,37)(H,29,30,32)/b4-3+
• InChIKey: DHRQBUPPWRBAPX-ONEGZZNKSA-N
• XLogP: 1.87
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	1.87
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 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide (CID 170609511) is 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide is CN(C)C(=O)/C=C/CN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide?

The InChIKey is DHRQBUPPWRBAPX-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-33(2)24(36)4-3-11-34-12-9-28(38,10-13-34)27(37)31-21-7-5-20(6-8-21)23-18-22-25(32-23)29-19-30-26(22)35-14-16-39-17-15-35/h3-8,18-19,38H,9-17H2,1-2H3,(H,31,37)(H,29,30,32)/b4-3+.

What are the key properties of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide?

1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 170609511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).