4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

C25H22N6O3 — CID 163408924

IUPAC4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C#Cc3ccc4oc(C5CC5)nc4c3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C25H22N6O3/c1-2-20(32)30-10-9-17(13-30)31-12-16(21-22(31)24(33)29-28-23(21)26)5-3-14-4-8-19-18(11-14)27-25(34-19)15-6-7-15/h2,4,8,11-12,15,17H,1,6-7,9-10,13H2,(H2,26,28)(H,29,33)/t17-/m0/s1
InChIKeyPFTXXXFDRVKUEE-KRWDZBQOSA-N
MW454.49 g/mol
LogP2.68
Rot. Bonds3

About 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 163408924) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID163408924
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C#Cc3ccc4oc(C5CC5)nc4c3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C25H22N6O3/c1-2-20(32)30-10-9-17(13-30)31-12-16(21-22(31)24(33)29-28-23(21)26)5-3-14-4-8-19-18(11-14)27-25(34-19)15-6-7-15/h2,4,8,11-12,15,17H,1,6-7,9-10,13H2,(H2,26,28)(H,29,33)/t17-/m0/s1
InChIKeyPFTXXXFDRVKUEE-KRWDZBQOSA-N
XLogP2.68
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one with MolForge

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Related Compounds

1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299
4-amino-3-[2-(2-cyclopropyl-6,8-difluoroimidazo[1,2-a]pyridin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 162738734
1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973291
1-[3-[4-amino-5-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170154896
4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 145119919
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-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519818
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651596
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 171409139
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-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 163408924) is 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CC[C@H](n2cc(C#Cc3ccc4oc(C5CC5)nc4c3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is PFTXXXFDRVKUEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-20(32)30-10-9-17(13-30)31-12-16(21-22(31)24(33)29-28-23(21)26)5-3-14-4-8-19-18(11-14)27-25(34-19)15-6-7-15/h2,4,8,11-12,15,17H,1,6-7,9-10,13H2,(H2,26,28)(H,29,33)/t17-/m0/s1.
What are the key properties of 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 454.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 163408924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).