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

C29H37N7O4 — CID 172623450

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

N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide (PubChem CID 172623450) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide
• PubChem CID: 172623450
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide
• SMILES: CN(C)C.O=CC#CCN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C26H28N6O4.C3H9N/c33-14-2-1-9-31-10-7-26(35,8-11-31)25(34)29-20-5-3-19(4-6-20)22-17-21-23(30-22)27-18-28-24(21)32-12-15-36-16-13-32;1-4(2)3/h3-6,14,17-18,35H,7-13,15-16H2,(H,29,34)(H,27,28,30);1-3H3
• InChIKey: QUWXNBJEOMUDOO-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide?

The IUPAC name of N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide (CID 172623450) is N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide.

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

The canonical SMILES for N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide is CN(C)C.O=CC#CCN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1.

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

The InChIKey is QUWXNBJEOMUDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4.C3H9N/c33-14-2-1-9-31-10-7-26(35,8-11-31)25(34)29-20-5-3-19(4-6-20)22-17-21-23(30-22)27-18-28-24(21)32-12-15-36-16-13-32;1-4(2)3/h3-6,14,17-18,35H,7-13,15-16H2,(H,29,34)(H,27,28,30);1-3H3.

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

N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide is sourced from PubChem (CID 172623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).