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

C30H39N7O3 — CID 157381339

IUPAC1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C30H39N7O3/c1-5-27(39)36-14-9-23(19-36)26(38)16-21-7-6-8-22(15-21)17-31-29-34-30(40-24-10-12-35(4)13-11-24)33-28-25(20(2)3)18-32-37(28)29/h5-8,15,18,20,23-24H,1,9-14,16-17,19H2,2-4H3,(H,31,33,34)
InChIKeyOQEKOCFLMOQZDI-UHFFFAOYSA-N
MW545.69 g/mol
LogP3.48
Rot. Bonds10

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

1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 157381339) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID157381339
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C30H39N7O3/c1-5-27(39)36-14-9-23(19-36)26(38)16-21-7-6-8-22(15-21)17-31-29-34-30(40-24-10-12-35(4)13-11-24)33-28-25(20(2)3)18-32-37(28)29/h5-8,15,18,20,23-24H,1,9-14,16-17,19H2,2-4H3,(H,31,33,34)
InChIKeyOQEKOCFLMOQZDI-UHFFFAOYSA-N
XLogP3.48
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.48
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-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 157381339) is 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OQEKOCFLMOQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-5-27(39)36-14-9-23(19-36)26(38)16-21-7-6-8-22(15-21)17-31-29-34-30(40-24-10-12-35(4)13-11-24)33-28-25(20(2)3)18-32-37(28)29/h5-8,15,18,20,23-24H,1,9-14,16-17,19H2,2-4H3,(H,31,33,34).
What are the key properties of 1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 545.69 g/mol, XLogP of 3.48, 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-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).