1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one

C32H43N7O3 — CID 157180120

IUPAC1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C32H43N7O3/c1-6-29(41)38-14-8-11-25(20-38)28(40)18-23-9-7-10-24(17-23)22(4)34-31-36-32(42-26-12-15-37(5)16-13-26)35-30-27(21(2)3)19-33-39(30)31/h6-7,9-10,17,19,21-22,25-26H,1,8,11-16,18,20H2,2-5H3,(H,34,35,36)
InChIKeyAOLYURFWVIEOPB-UHFFFAOYSA-N
MW573.74 g/mol
LogP4.43
Rot. Bonds10

About 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157180120) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID157180120
Molecular FormulaC32H43N7O3
Molecular Weight573.74 g/mol
Exact Mass573.34
IUPAC Name1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C32H43N7O3/c1-6-29(41)38-14-8-11-25(20-38)28(40)18-23-9-7-10-24(17-23)22(4)34-31-36-32(42-26-12-15-37(5)16-13-26)35-30-27(21(2)3)19-33-39(30)31/h6-7,9-10,17,19,21-22,25-26H,1,8,11-16,18,20H2,2-5H3,(H,34,35,36)
InChIKeyAOLYURFWVIEOPB-UHFFFAOYSA-N
XLogP4.43
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (CID 157180120) is 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)Cc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AOLYURFWVIEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-6-29(41)38-14-8-11-25(20-38)28(40)18-23-9-7-10-24(17-23)22(4)34-31-36-32(42-26-12-15-37(5)16-13-26)35-30-27(21(2)3)19-33-39(30)31/h6-7,9-10,17,19,21-22,25-26H,1,8,11-16,18,20H2,2-5H3,(H,34,35,36).
What are the key properties of 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 573.74 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157180120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).