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

C28H38N8O2 — CID 134281345

IUPAC(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C28H38N8O2/c1-20(2)24-19-30-36-26(24)33-27(32-22-10-15-38-16-11-22)34-28(36)29-18-21-7-5-8-23(17-21)31-25(37)9-6-14-35-12-3-4-13-35/h5-9,17,19-20,22H,3-4,10-16,18H2,1-2H3,(H,31,37)(H2,29,32,33,34)/b9-6+
InChIKeyTWWNLNFZVDCVGK-RMKNXTFCSA-N
MW518.67 g/mol
LogP4.04
Rot. Bonds10

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

(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 134281345) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID134281345
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Name(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C28H38N8O2/c1-20(2)24-19-30-36-26(24)33-27(32-22-10-15-38-16-11-22)34-28(36)29-18-21-7-5-8-23(17-21)31-25(37)9-6-14-35-12-3-4-13-35/h5-9,17,19-20,22H,3-4,10-16,18H2,1-2H3,(H,31,37)(H2,29,32,33,34)/b9-6+
InChIKeyTWWNLNFZVDCVGK-RMKNXTFCSA-N
XLogP4.04
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide (CID 134281345) is (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is CC(C)c1cnn2c(NCc3cccc(NC(=O)/C=C/CN4CCCC4)c3)nc(NC3CCOCC3)nc12.
What is the InChIKey of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is TWWNLNFZVDCVGK-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-20(2)24-19-30-36-26(24)33-27(32-22-10-15-38-16-11-22)34-28(36)29-18-21-7-5-8-23(17-21)31-25(37)9-6-14-35-12-3-4-13-35/h5-9,17,19-20,22H,3-4,10-16,18H2,1-2H3,(H,31,37)(H2,29,32,33,34)/b9-6+.
What are the key properties of (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 518.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 134281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).