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

C26H36N8O2 — CID 156758636

IUPAC(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N(C)C)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C26H36N8O2/c1-6-7-23(35)29-20-8-9-22(33(4)5)18(14-20)15-27-26-32-25(30-19-10-12-36-13-11-19)31-24-21(17(2)3)16-28-34(24)26/h6-9,14,16-17,19H,10-13,15H2,1-5H3,(H,29,35)(H2,27,30,31,32)/b7-6+
InChIKeyCYVJIJLVNFJMDP-VOTSOKGWSA-N
MW492.63 g/mol
LogP4.03
Rot. Bonds9

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

(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide (PubChem CID 156758636) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide
PubChem CID156758636
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N(C)C)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C26H36N8O2/c1-6-7-23(35)29-20-8-9-22(33(4)5)18(14-20)15-27-26-32-25(30-19-10-12-36-13-11-19)31-24-21(17(2)3)16-28-34(24)26/h6-9,14,16-17,19H,10-13,15H2,1-5H3,(H,29,35)(H2,27,30,31,32)/b7-6+
InChIKeyCYVJIJLVNFJMDP-VOTSOKGWSA-N
XLogP4.03
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide with MolForge

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Related Compounds

N-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
CID 122517719
4-N-[(5-amino-2-ethylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;4-N-[(2-ethyl-5-methylphenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 159386772
1-amino-3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propan-2-one
CID 159809950
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
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide
CID 122517746
N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide
CID 161457222
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
CID 122536931
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide
CID 156758617
(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
CID 170763500
1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 134281343
buta-1,3-diene;2-[4-methyl-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-piperidin-2-ylethanone
CID 167536921
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide
CID 166679727

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide (CID 156758636) is (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(N(C)C)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide?
The InChIKey is CYVJIJLVNFJMDP-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-6-7-23(35)29-20-8-9-22(33(4)5)18(14-20)15-27-26-32-25(30-19-10-12-36-13-11-19)31-24-21(17(2)3)16-28-34(24)26/h6-9,14,16-17,19H,10-13,15H2,1-5H3,(H,29,35)(H2,27,30,31,32)/b7-6+.
What are the key properties of (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide?
(E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide has a molecular weight of 492.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(dimethylamino)-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 156758636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).