N-[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]cyclohexyl]prop-2-enamide

C32H43N7O3 — CID 149440730

IUPACN-[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]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C32H43N7O3/c1-5-29(41)35-25-11-7-10-24(18-25)28(40)17-22-8-6-9-23(16-22)19-33-31-37-32(42-26-12-14-38(4)15-13-26)36-30-27(21(2)3)20-34-39(30)31/h5-6,8-9,16,20-21,24-26H,1,7,10-15,17-19H2,2-4H3,(H,35,41)(H,33,36,37)
InChIKeyYVRRUSZTFSFWJQ-UHFFFAOYSA-N
MW573.74 g/mol
LogP4.31
Rot. Bonds11

About N-[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]cyclohexyl]prop-2-enamide

N-[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]cyclohexyl]prop-2-enamide (PubChem CID 149440730) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[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]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[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]cyclohexyl]prop-2-enamide
PubChem CID149440730
Molecular FormulaC32H43N7O3
Molecular Weight573.74 g/mol
Exact Mass573.34
IUPAC NameN-[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]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C32H43N7O3/c1-5-29(41)35-25-11-7-10-24(18-25)28(40)17-22-8-6-9-23(16-22)19-33-31-37-32(42-26-12-14-38(4)15-13-26)36-30-27(21(2)3)20-34-39(30)31/h5-6,8-9,16,20-21,24-26H,1,7,10-15,17-19H2,2-4H3,(H,35,41)(H,33,36,37)
InChIKeyYVRRUSZTFSFWJQ-UHFFFAOYSA-N
XLogP4.31
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.31
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-[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]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[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]cyclohexyl]prop-2-enamide (CID 149440730) is N-[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]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[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]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[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]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of N-[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]cyclohexyl]prop-2-enamide?
The InChIKey is YVRRUSZTFSFWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-5-29(41)35-25-11-7-10-24(18-25)28(40)17-22-8-6-9-23(16-22)19-33-31-37-32(42-26-12-14-38(4)15-13-26)36-30-27(21(2)3)20-34-39(30)31/h5-6,8-9,16,20-21,24-26H,1,7,10-15,17-19H2,2-4H3,(H,35,41)(H,33,36,37).
What are the key properties of N-[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]cyclohexyl]prop-2-enamide?
N-[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]cyclohexyl]prop-2-enamide has a molecular weight of 573.74 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 149440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).