1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide

C33H47N9O3 — CID 122536799

IUPAC1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide
SMILESCC(C)c1cnn2c(NC(C)c3cccc(NC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C33H47N9O3/c1-22(2)28-20-34-42-30(28)38-32(37-26-13-17-45-18-14-26)39-33(42)35-23(3)24-9-6-11-27(19-24)36-31(44)25-10-7-16-41(21-25)29(43)12-8-15-40(4)5/h6,8-9,11-12,19-20,22-23,25-26H,7,10,13-18,21H2,1-5H3,(H,36,44)(H2,35,37,38,39)/b12-8+
InChIKeyZQYFMUWPCUPRLF-XYOKQWHBSA-N
MW617.80 g/mol
LogP4.31
Rot. Bonds11

About 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide

1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide (PubChem CID 122536799) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide
PubChem CID122536799
Molecular FormulaC33H47N9O3
Molecular Weight617.80 g/mol
Exact Mass617.38
IUPAC Name1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide
SMILESCC(C)c1cnn2c(NC(C)c3cccc(NC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C33H47N9O3/c1-22(2)28-20-34-42-30(28)38-32(37-26-13-17-45-18-14-26)39-33(42)35-23(3)24-9-6-11-27(19-24)36-31(44)25-10-7-16-41(21-25)29(43)12-8-15-40(4)5/h6,8-9,11-12,19-20,22-23,25-26H,7,10,13-18,21H2,1-5H3,(H,36,44)(H2,35,37,38,39)/b12-8+
InChIKeyZQYFMUWPCUPRLF-XYOKQWHBSA-N
XLogP4.31
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.80
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide (CID 122536799) is 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide is CC(C)c1cnn2c(NC(C)c3cccc(NC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?
The InChIKey is ZQYFMUWPCUPRLF-XYOKQWHBSA-N. The full InChI is InChI=1S/C33H47N9O3/c1-22(2)28-20-34-42-30(28)38-32(37-26-13-17-45-18-14-26)39-33(42)35-23(3)24-9-6-11-27(19-24)36-31(44)25-10-7-16-41(21-25)29(43)12-8-15-40(4)5/h6,8-9,11-12,19-20,22-23,25-26H,7,10,13-18,21H2,1-5H3,(H,36,44)(H2,35,37,38,39)/b12-8+.
What are the key properties of 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?
1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide has a molecular weight of 617.80 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[3-[1-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 122536799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).