N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

C31H42N8O3 — CID 122517742

IUPACN-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C31H42N8O3/c1-6-27(40)38-14-8-10-23(19-38)29(41)34-24-11-7-9-22(17-24)21(4)33-30-36-31(42-25-12-15-37(5)16-13-25)35-28-26(20(2)3)18-32-39(28)30/h6-7,9,11,17-18,20-21,23,25H,1,8,10,12-16,19H2,2-5H3,(H,34,41)(H,33,35,36)
InChIKeyCYRINMBGDBJVJW-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 122517742) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID122517742
Molecular FormulaC31H42N8O3
Molecular Weight574.73 g/mol
Exact Mass574.34
IUPAC NameN-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C31H42N8O3/c1-6-27(40)38-14-8-10-23(19-38)29(41)34-24-11-7-9-22(17-24)21(4)33-30-36-31(42-25-12-15-37(5)16-13-25)35-28-26(20(2)3)18-32-39(28)30/h6-7,9,11,17-18,20-21,23,25H,1,8,10,12-16,19H2,2-5H3,(H,34,41)(H,33,35,36)
InChIKeyCYRINMBGDBJVJW-UHFFFAOYSA-N
XLogP4.26
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 122517742) is N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2cccc(C(C)Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is CYRINMBGDBJVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O3/c1-6-27(40)38-14-8-10-23(19-38)29(41)34-24-11-7-9-22(17-24)21(4)33-30-36-31(42-25-12-15-37(5)16-13-25)35-28-26(20(2)3)18-32-39(28)30/h6-7,9,11,17-18,20-21,23,25H,1,8,10,12-16,19H2,2-5H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 122517742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).