(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one

C38H45N9O — CID 157247237

IUPAC(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN5CCCC5)ccc34)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C38H45N9O/c1-26(2)34-25-42-47-36(34)43-38(46-20-14-30(39)15-21-46)44-37(47)41-24-29-8-3-4-10-32(29)35-33-12-11-27(22-28(33)13-16-40-35)23-31(48)9-7-19-45-17-5-6-18-45/h3-4,7-13,16,22,25-26,30H,5-6,14-15,17-21,23-24,39H2,1-2H3,(H,41,43,44)/b9-7+
InChIKeyAVXRSXONZHXRKQ-VQHVLOKHSA-N
MW643.84 g/mol
LogP5.77
Rot. Bonds11

About (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one

(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one (PubChem CID 157247237) has the molecular formula C38H45N9O and a molecular weight of 643.84 g/mol. Its IUPAC name is (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one
PubChem CID157247237
Molecular FormulaC38H45N9O
Molecular Weight643.84 g/mol
Exact Mass643.37
IUPAC Name(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN5CCCC5)ccc34)nc(N3CCC(N)CC3)nc12
InChIInChI=1S/C38H45N9O/c1-26(2)34-25-42-47-36(34)43-38(46-20-14-30(39)15-21-46)44-37(47)41-24-29-8-3-4-10-32(29)35-33-12-11-27(22-28(33)13-16-40-35)23-31(48)9-7-19-45-17-5-6-18-45/h3-4,7-13,16,22,25-26,30H,5-6,14-15,17-21,23-24,39H2,1-2H3,(H,41,43,44)/b9-7+
InChIKeyAVXRSXONZHXRKQ-VQHVLOKHSA-N
XLogP5.77
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.84
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Jqez5
CID 121322599
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
5-[[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10366402
4-[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494670
2-phenyl-4-[(1-phenylpyrazolo[5,4-b]pyridin-3-yl)amino]-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494800
5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57398540
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 68295073

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one?
The IUPAC name of (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one (CID 157247237) is (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one.
What is the SMILES notation for (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one?
The canonical SMILES for (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one is CC(C)c1cnn2c(NCc3ccccc3-c3nccc4cc(CC(=O)/C=C/CN5CCCC5)ccc34)nc(N3CCC(N)CC3)nc12.
What is the InChIKey of (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one?
The InChIKey is AVXRSXONZHXRKQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C38H45N9O/c1-26(2)34-25-42-47-36(34)43-38(46-20-14-30(39)15-21-46)44-37(47)41-24-29-8-3-4-10-32(29)35-33-12-11-27(22-28(33)13-16-40-35)23-31(48)9-7-19-45-17-5-6-18-45/h3-4,7-13,16,22,25-26,30H,5-6,14-15,17-21,23-24,39H2,1-2H3,(H,41,43,44)/b9-7+.
What are the key properties of (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one?
(E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one has a molecular weight of 643.84 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-5-pyrrolidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 157247237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).