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

C34H47N9O3 — CID 122517848

IUPACN-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCCN4C(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C34H47N9O3/c1-24(2)28-23-36-43-31(28)39-33(38-26-13-19-46-20-14-26)40-34(43)35-22-25-9-7-10-27(21-25)37-32(45)29-11-3-4-18-42(29)30(44)12-8-17-41-15-5-6-16-41/h7-10,12,21,23-24,26,29H,3-6,11,13-20,22H2,1-2H3,(H,37,45)(H2,35,38,39,40)/b12-8+
InChIKeyFFQZKGLSLQPVMU-XYOKQWHBSA-N
MW629.81 g/mol
LogP4.42
Rot. Bonds11

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

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide (PubChem CID 122517848) has the molecular formula C34H47N9O3 and a molecular weight of 629.81 g/mol. Its IUPAC name is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide
PubChem CID122517848
Molecular FormulaC34H47N9O3
Molecular Weight629.81 g/mol
Exact Mass629.38
IUPAC NameN-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCCN4C(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C34H47N9O3/c1-24(2)28-23-36-43-31(28)39-33(38-26-13-19-46-20-14-26)40-34(43)35-22-25-9-7-10-27(21-25)37-32(45)29-11-3-4-18-42(29)30(44)12-8-17-41-15-5-6-16-41/h7-10,12,21,23-24,26,29H,3-6,11,13-20,22H2,1-2H3,(H,37,45)(H2,35,38,39,40)/b12-8+
InChIKeyFFQZKGLSLQPVMU-XYOKQWHBSA-N
XLogP4.42
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.81
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide?
The IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide (CID 122517848) is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide?
The canonical SMILES for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCCCN4C(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide?
The InChIKey is FFQZKGLSLQPVMU-XYOKQWHBSA-N. The full InChI is InChI=1S/C34H47N9O3/c1-24(2)28-23-36-43-31(28)39-33(38-26-13-19-46-20-14-26)40-34(43)35-22-25-9-7-10-27(21-25)37-32(45)29-11-3-4-18-42(29)30(44)12-8-17-41-15-5-6-16-41/h7-10,12,21,23-24,26,29H,3-6,11,13-20,22H2,1-2H3,(H,37,45)(H2,35,38,39,40)/b12-8+.
What are the key properties of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide?
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide has a molecular weight of 629.81 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidine-2-carboxamide is sourced from PubChem (CID 122517848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).