4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C34H41N9O3 — CID 154988955

About 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 154988955) has the molecular formula C34H41N9O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 154988955
• Molecular Formula: C34H41N9O3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.33
• IUPAC Name: 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
• SMILES: CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1
• InChI: InChI=1S/C34H41N9O3/c1-41(2)13-3-4-31(44)38-27-10-14-42(15-11-27)22-24-9-12-35-30(20-24)34(45)39-26-7-5-25(6-8-26)29-21-28-32(40-29)36-23-37-33(28)43-16-18-46-19-17-43/h3-9,12,20-21,23,27H,10-11,13-19,22H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)/b4-3+
• InChIKey: XLRUYBGZTRLWAE-ONEGZZNKSA-N
• XLogP: 3.31
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 154988955) is 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1.

What is the InChIKey of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is XLRUYBGZTRLWAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H41N9O3/c1-41(2)13-3-4-31(44)38-27-10-14-42(15-11-27)22-24-9-12-35-30(20-24)34(45)39-26-7-5-25(6-8-26)29-21-28-32(40-29)36-23-37-33(28)43-16-18-46-19-17-43/h3-9,12,20-21,23,27H,10-11,13-19,22H2,1-2H3,(H,38,44)(H,39,45)(H,36,37,40)/b4-3+.

What are the key properties of 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?

4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 623.76 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 154988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).