(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one

C59H85BrN14O4 — CID 167548513

IUPAC(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)/C=C/CBr)c3)nc(NC3CCOCC3)nc12.CCCN(CC)C/C=C/C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.CCNCC
InChIInChI=1S/C30H43N7O2.C25H31BrN6O2.C4H11N/c1-5-14-36(6-2)15-8-11-26(38)19-23-9-7-10-24(18-23)20-31-30-35-29(33-25-12-16-39-17-13-25)34-28-27(22(3)4)21-32-37(28)30;1-17(2)22-16-28-32-23(22)30-24(29-20-8-11-34-12-9-20)31-25(32)27-15-19-6-3-5-18(13-19)14-21(33)7-4-10-26;1-3-5-4-2/h7-11,18,21-22,25H,5-6,12-17,19-20H2,1-4H3,(H2,31,33,34,35);3-7,13,16-17,20H,8-12,14-15H2,1-2H3,(H2,27,29,30,31);5H,3-4H2,1-2H3/b11-8+;7-4+;
InChIKeyCCJGTEIXIOWDQS-QMNUOOTDSA-N
MW1134.33 g/mol
LogP9.98
Rot. Bonds26

About (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one

(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one (PubChem CID 167548513) has the molecular formula C59H85BrN14O4 and a molecular weight of 1134.33 g/mol. Its IUPAC name is (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
PubChem CID167548513
Molecular FormulaC59H85BrN14O4
Molecular Weight1134.33 g/mol
Exact Mass1132.61
IUPAC Name(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)/C=C/CBr)c3)nc(NC3CCOCC3)nc12.CCCN(CC)C/C=C/C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.CCNCC
InChIInChI=1S/C30H43N7O2.C25H31BrN6O2.C4H11N/c1-5-14-36(6-2)15-8-11-26(38)19-23-9-7-10-24(18-23)20-31-30-35-29(33-25-12-16-39-17-13-25)34-28-27(22(3)4)21-32-37(28)30;1-17(2)22-16-28-32-23(22)30-24(29-20-8-11-34-12-9-20)31-25(32)27-15-19-6-3-5-18(13-19)14-21(33)7-4-10-26;1-3-5-4-2/h7-11,18,21-22,25H,5-6,12-17,19-20H2,1-4H3,(H2,31,33,34,35);3-7,13,16-17,20H,8-12,14-15H2,1-2H3,(H2,27,29,30,31);5H,3-4H2,1-2H3/b11-8+;7-4+;
InChIKeyCCJGTEIXIOWDQS-QMNUOOTDSA-N
XLogP9.98
TPSA202.15 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.33
LogP ≤ 59.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one?
The IUPAC name of (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one (CID 167548513) is (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one?
The canonical SMILES for (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one is CC(C)c1cnn2c(NCc3cccc(CC(=O)/C=C/CBr)c3)nc(NC3CCOCC3)nc12.CCCN(CC)C/C=C/C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.CCNCC.
What is the InChIKey of (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one?
The InChIKey is CCJGTEIXIOWDQS-QMNUOOTDSA-N. The full InChI is InChI=1S/C30H43N7O2.C25H31BrN6O2.C4H11N/c1-5-14-36(6-2)15-8-11-26(38)19-23-9-7-10-24(18-23)20-31-30-35-29(33-25-12-16-39-17-13-25)34-28-27(22(3)4)21-32-37(28)30;1-17(2)22-16-28-32-23(22)30-24(29-20-8-11-34-12-9-20)31-25(32)27-15-19-6-3-5-18(13-19)14-21(33)7-4-10-26;1-3-5-4-2/h7-11,18,21-22,25H,5-6,12-17,19-20H2,1-4H3,(H2,31,33,34,35);3-7,13,16-17,20H,8-12,14-15H2,1-2H3,(H2,27,29,30,31);5H,3-4H2,1-2H3/b11-8+;7-4+;.
What are the key properties of (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one?
(E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one has a molecular weight of 1134.33 g/mol, XLogP of 9.98, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one;N-ethylethanamine;(E)-5-[ethyl(propyl)amino]-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 167548513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).