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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,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
SMILESCN(C)C.O=CC#CCN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1
InChIInChI=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
InChIKeyQUWXNBJEOMUDOO-UHFFFAOYSA-N
MW547.66 g/mol
LogP1.61
Rot. Bonds5

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 NameN,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 CID172623450
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC NameN,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
SMILESCN(C)C.O=CC#CCN1CCC(O)(C(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)CC1
InChIInChI=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
InChIKeyQUWXNBJEOMUDOO-UHFFFAOYSA-N
XLogP1.61
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).

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