N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide

C27H27N5O3 — CID 118651798

IUPACN-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C27H27N5O3/c1-2-23(33)29-18-10-12-19(13-11-18)32-16-22(24-25(32)27(34)31-30-26(24)28)17-8-14-21(15-9-17)35-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H2,28,30)(H,29,33)(H,31,34)
InChIKeyXHXBDYNLATZPDC-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.55
Rot. Bonds6

About N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 118651798) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID118651798
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C27H27N5O3/c1-2-23(33)29-18-10-12-19(13-11-18)32-16-22(24-25(32)27(34)31-30-26(24)28)17-8-14-21(15-9-17)35-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H2,28,30)(H,29,33)(H,31,34)
InChIKeyXHXBDYNLATZPDC-UHFFFAOYSA-N
XLogP4.55
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966
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-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651628
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-(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-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
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
N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
CID 145119942
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
N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
CID 146631640
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide (CID 118651798) is N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.
What is the InChIKey of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is XHXBDYNLATZPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-2-23(33)29-18-10-12-19(13-11-18)32-16-22(24-25(32)27(34)31-30-26(24)28)17-8-14-21(15-9-17)35-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H2,28,30)(H,29,33)(H,31,34).
What are the key properties of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide?
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 469.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 118651798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).