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

C31H42N8O2 — CID 158872821

IUPAC1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C31H42N8O2/c1-5-28(41)38-13-7-10-24(20-38)27(40)17-22-8-6-9-23(16-22)18-32-31-36-30(34-25-11-14-37(4)15-12-25)35-29-26(21(2)3)19-33-39(29)31/h5-6,8-9,16,19,21,24-25H,1,7,10-15,17-18,20H2,2-4H3,(H2,32,34,35,36)
InChIKeyJCBCJWDWJSWEOZ-UHFFFAOYSA-N
MW558.73 g/mol
LogP3.90
Rot. Bonds10

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

1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158872821) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID158872821
Molecular FormulaC31H42N8O2
Molecular Weight558.73 g/mol
Exact Mass558.34
IUPAC Name1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C31H42N8O2/c1-5-28(41)38-13-7-10-24(20-38)27(40)17-22-8-6-9-23(16-22)18-32-31-36-30(34-25-11-14-37(4)15-12-25)35-29-26(21(2)3)19-33-39(29)31/h5-6,8-9,16,19,21,24-25H,1,7,10-15,17-18,20H2,2-4H3,(H2,32,34,35,36)
InChIKeyJCBCJWDWJSWEOZ-UHFFFAOYSA-N
XLogP3.90
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 53.90
H-Bond Donors ≤ 52
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)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-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)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (CID 158872821) is 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)Cc2cccc(CNc3nc(NC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JCBCJWDWJSWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-5-28(41)38-13-7-10-24(20-38)27(40)17-22-8-6-9-23(16-22)18-32-31-36-30(34-25-11-14-37(4)15-12-25)35-29-26(21(2)3)19-33-39(29)31/h5-6,8-9,16,19,21,24-25H,1,7,10-15,17-18,20H2,2-4H3,(H2,32,34,35,36).
What are the key properties of 1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[2-[3-[[[2-[(1-methylpiperidin-4-yl)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 558.73 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 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)amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158872821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).