1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide

C30H41N9O3 — CID 122517778

IUPAC1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN4C/C=C/C(=O)N(C)C)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C30H41N9O3/c1-20(2)24-19-32-39-27(24)35-29(34-22-11-15-42-16-12-22)36-30(39)31-18-21-7-5-8-23(17-21)33-28(41)25-10-14-38(25)13-6-9-26(40)37(3)4/h5-9,17,19-20,22,25H,10-16,18H2,1-4H3,(H,33,41)(H2,31,34,35,36)/b9-6+
InChIKeyYQHICWQULKSENB-RMKNXTFCSA-N
MW575.72 g/mol
LogP3.11
Rot. Bonds11

About 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide

1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide (PubChem CID 122517778) has the molecular formula C30H41N9O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide
PubChem CID122517778
Molecular FormulaC30H41N9O3
Molecular Weight575.72 g/mol
Exact Mass575.33
IUPAC Name1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN4C/C=C/C(=O)N(C)C)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C30H41N9O3/c1-20(2)24-19-32-39-27(24)35-29(34-22-11-15-42-16-12-22)36-30(39)31-18-21-7-5-8-23(17-21)33-28(41)25-10-14-38(25)13-6-9-26(40)37(3)4/h5-9,17,19-20,22,25H,10-16,18H2,1-4H3,(H,33,41)(H2,31,34,35,36)/b9-6+
InChIKeyYQHICWQULKSENB-RMKNXTFCSA-N
XLogP3.11
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.72
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide?
The IUPAC name of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide (CID 122517778) is 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide?
The canonical SMILES for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide is CC(C)c1cnn2c(NCc3cccc(NC(=O)C4CCN4C/C=C/C(=O)N(C)C)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide?
The InChIKey is YQHICWQULKSENB-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H41N9O3/c1-20(2)24-19-32-39-27(24)35-29(34-22-11-15-42-16-12-22)36-30(39)31-18-21-7-5-8-23(17-21)33-28(41)25-10-14-38(25)13-6-9-26(40)37(3)4/h5-9,17,19-20,22,25H,10-16,18H2,1-4H3,(H,33,41)(H2,31,34,35,36)/b9-6+.
What are the key properties of 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide?
1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide has a molecular weight of 575.72 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]azetidine-2-carboxamide is sourced from PubChem (CID 122517778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).