(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide

C32H45N9O3 — CID 118418521

IUPAC(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C32H45N9O3/c1-22(2)27-21-33-41-29(27)36-32(44-26-14-17-39(5)18-15-26)37-31(41)35-25-12-19-40(20-13-25)30(43)23-8-10-24(11-9-23)34-28(42)7-6-16-38(3)4/h6-11,21-22,25-26H,12-20H2,1-5H3,(H,34,42)(H,35,36,37)/b7-6+
InChIKeyQENVZIKZFPYFPD-VOTSOKGWSA-N
MW603.77 g/mol
LogP3.49
Rot. Bonds10

About (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide (PubChem CID 118418521) has the molecular formula C32H45N9O3 and a molecular weight of 603.77 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
PubChem CID118418521
Molecular FormulaC32H45N9O3
Molecular Weight603.77 g/mol
Exact Mass603.36
IUPAC Name(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C32H45N9O3/c1-22(2)27-21-33-41-29(27)36-32(44-26-14-17-39(5)18-15-26)37-31(41)35-25-12-19-40(20-13-25)30(43)23-8-10-24(11-9-23)34-28(42)7-6-16-38(3)4/h6-11,21-22,25-26H,12-20H2,1-5H3,(H,34,42)(H,35,36,37)/b7-6+
InChIKeyQENVZIKZFPYFPD-VOTSOKGWSA-N
XLogP3.49
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide (CID 118418521) is (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide is CC(C)c1cnn2c(NC3CCN(C(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)CC3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?
The InChIKey is QENVZIKZFPYFPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H45N9O3/c1-22(2)27-21-33-41-29(27)36-32(44-26-14-17-39(5)18-15-26)37-31(41)35-25-12-19-40(20-13-25)30(43)23-8-10-24(11-9-23)34-28(42)7-6-16-38(3)4/h6-11,21-22,25-26H,12-20H2,1-5H3,(H,34,42)(H,35,36,37)/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide has a molecular weight of 603.77 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 118418521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).