4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C96H108N18O9 — CID 157161844

IUPAC4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCCCC1.Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCCN(C(=O)/C=C/CN2CCC2)C1
InChIInChI=1S/C34H40N6O3.C32H36N6O3.C30H32N6O3/c1-38(25-10-4-2-5-11-25)20-9-15-30(41)39-21-8-12-26(22-39)40-23-29(31-32(40)34(42)37-36-33(31)35)24-16-18-28(19-17-24)43-27-13-6-3-7-14-27;1-36(23-8-5-9-23)18-7-13-28(39)37-19-6-10-24(20-37)38-21-27(29-30(38)32(40)35-34-31(29)33)22-14-16-26(17-15-22)41-25-11-3-2-4-12-25;31-29-27-25(21-11-13-24(14-12-21)39-23-8-2-1-3-9-23)20-36(28(27)30(38)33-32-29)22-7-4-18-35(19-22)26(37)10-5-15-34-16-6-17-34/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,35,36)(H,37,42);2-4,7,11-17,21,23-24H,5-6,8-10,18-20H2,1H3,(H2,33,34)(H,35,40);1-3,5,8-14,20,22H,4,6-7,15-19H2,(H2,31,32)(H,33,38)/b15-9+;13-7+;10-5+/t26-;24-;22-/m111/s1
InChIKeyAMLUXIKLGYMFTJ-ZVTVLHCISA-N
MW1658.04 g/mol
LogP14.91
Rot. Bonds23

About 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 157161844) has the molecular formula C96H108N18O9 and a molecular weight of 1658.04 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID157161844
Molecular FormulaC96H108N18O9
Molecular Weight1658.04 g/mol
Exact Mass1656.85
IUPAC Name4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCCCC1.Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCCN(C(=O)/C=C/CN2CCC2)C1
InChIInChI=1S/C34H40N6O3.C32H36N6O3.C30H32N6O3/c1-38(25-10-4-2-5-11-25)20-9-15-30(41)39-21-8-12-26(22-39)40-23-29(31-32(40)34(42)37-36-33(31)35)24-16-18-28(19-17-24)43-27-13-6-3-7-14-27;1-36(23-8-5-9-23)18-7-13-28(39)37-19-6-10-24(20-37)38-21-27(29-30(38)32(40)35-34-31(29)33)22-14-16-26(17-15-22)41-25-11-3-2-4-12-25;31-29-27-25(21-11-13-24(14-12-21)39-23-8-2-1-3-9-23)20-36(28(27)30(38)33-32-29)22-7-4-18-35(19-22)26(37)10-5-15-34-16-6-17-34/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,35,36)(H,37,42);2-4,7,11-17,21,23-24H,5-6,8-10,18-20H2,1H3,(H2,33,34)(H,35,40);1-3,5,8-14,20,22H,4,6-7,15-19H2,(H2,31,32)(H,33,38)/b15-9+;13-7+;10-5+/t26-;24-;22-/m111/s1
InChIKeyAMLUXIKLGYMFTJ-ZVTVLHCISA-N
XLogP14.91
TPSA328.44 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.04
LogP ≤ 514.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one with MolForge

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Related Compounds

4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651835
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651819
4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649362
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71208910
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651596
4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649368
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649372
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
CID 71208599
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
CID 157288562

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 157161844) is 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one is CN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1)C1CCCCC1.Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCCN(C(=O)/C=C/CN2CCC2)C1.
What is the InChIKey of 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is AMLUXIKLGYMFTJ-ZVTVLHCISA-N. The full InChI is InChI=1S/C34H40N6O3.C32H36N6O3.C30H32N6O3/c1-38(25-10-4-2-5-11-25)20-9-15-30(41)39-21-8-12-26(22-39)40-23-29(31-32(40)34(42)37-36-33(31)35)24-16-18-28(19-17-24)43-27-13-6-3-7-14-27;1-36(23-8-5-9-23)18-7-13-28(39)37-19-6-10-24(20-37)38-21-27(29-30(38)32(40)35-34-31(29)33)22-14-16-26(17-15-22)41-25-11-3-2-4-12-25;31-29-27-25(21-11-13-24(14-12-21)39-23-8-2-1-3-9-23)20-36(28(27)30(38)33-32-29)22-7-4-18-35(19-22)26(37)10-5-15-34-16-6-17-34/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,35,36)(H,37,42);2-4,7,11-17,21,23-24H,5-6,8-10,18-20H2,1H3,(H2,33,34)(H,35,40);1-3,5,8-14,20,22H,4,6-7,15-19H2,(H2,31,32)(H,33,38)/b15-9+;13-7+;10-5+/t26-;24-;22-/m111/s1.
What are the key properties of 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 1658.04 g/mol, XLogP of 14.91, 23 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 157161844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).