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

C27H42N8O2 — CID 122517770

IUPAC(E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCC(C)c1cnn2c(NCC3CCN(C(=O)/C=C/CN4CCCC4)CC3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C27H42N8O2/c1-20(2)23-19-29-35-25(23)31-26(30-22-9-16-37-17-10-22)32-27(35)28-18-21-7-14-34(15-8-21)24(36)6-5-13-33-11-3-4-12-33/h5-6,19-22H,3-4,7-18H2,1-2H3,(H2,28,30,31,32)/b6-5+
InChIKeyDSFZZUGNNOOUNN-AATRIKPKSA-N
MW510.69 g/mol
LogP3.14
Rot. Bonds9

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

(E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 122517770) has the molecular formula C27H42N8O2 and a molecular weight of 510.69 g/mol. Its IUPAC name is (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID122517770
Molecular FormulaC27H42N8O2
Molecular Weight510.69 g/mol
Exact Mass510.34
IUPAC Name(E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESCC(C)c1cnn2c(NCC3CCN(C(=O)/C=C/CN4CCCC4)CC3)nc(NC3CCOCC3)nc12
InChIInChI=1S/C27H42N8O2/c1-20(2)23-19-29-35-25(23)31-26(30-22-9-16-37-17-10-22)32-27(35)28-18-21-7-14-34(15-8-21)24(36)6-5-13-33-11-3-4-12-33/h5-6,19-22H,3-4,7-18H2,1-2H3,(H2,28,30,31,32)/b6-5+
InChIKeyDSFZZUGNNOOUNN-AATRIKPKSA-N
XLogP3.14
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 122517770) is (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is CC(C)c1cnn2c(NCC3CCN(C(=O)/C=C/CN4CCCC4)CC3)nc(NC3CCOCC3)nc12.
What is the InChIKey of (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is DSFZZUGNNOOUNN-AATRIKPKSA-N. The full InChI is InChI=1S/C27H42N8O2/c1-20(2)23-19-29-35-25(23)31-26(30-22-9-16-37-17-10-22)32-27(35)28-18-21-7-14-34(15-8-21)24(36)6-5-13-33-11-3-4-12-33/h5-6,19-22H,3-4,7-18H2,1-2H3,(H2,28,30,31,32)/b6-5+.
What are the key properties of (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 510.69 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]piperidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 122517770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).