1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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

C31H40FN7O3 — CID 147293702

IUPAC1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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)Cc2cc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)ccc2F)C1
InChIInChI=1S/C31H40FN7O3/c1-5-28(41)38-12-6-7-22(19-38)27(40)16-23-15-21(8-9-26(23)32)17-33-30-36-31(42-24-10-13-37(4)14-11-24)35-29-25(20(2)3)18-34-39(29)30/h5,8-9,15,18,20,22,24H,1,6-7,10-14,16-17,19H2,2-4H3,(H,33,35,36)
InChIKeyCURUWVPDWKOKJN-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.01
Rot. Bonds10

About 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 147293702) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 CID147293702
Molecular FormulaC31H40FN7O3
Molecular Weight577.71 g/mol
Exact Mass577.32
IUPAC Name1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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)Cc2cc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)ccc2F)C1
InChIInChI=1S/C31H40FN7O3/c1-5-28(41)38-12-6-7-22(19-38)27(40)16-23-15-21(8-9-26(23)32)17-33-30-36-31(42-24-10-13-37(4)14-11-24)35-29-25(20(2)3)18-34-39(29)30/h5,8-9,15,18,20,22,24H,1,6-7,10-14,16-17,19H2,2-4H3,(H,33,35,36)
InChIKeyCURUWVPDWKOKJN-UHFFFAOYSA-N
XLogP4.01
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.01
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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 147293702) is 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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)Cc2cc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)ccc2F)C1.
What is the InChIKey of 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 CURUWVPDWKOKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O3/c1-5-28(41)38-12-6-7-22(19-38)27(40)16-23-15-21(8-9-26(23)32)17-33-30-36-31(42-24-10-13-37(4)14-11-24)35-29-25(20(2)3)18-34-39(29)30/h5,8-9,15,18,20,22,24H,1,6-7,10-14,16-17,19H2,2-4H3,(H,33,35,36).
What are the key properties of 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 577.71 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-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 147293702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).