4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C23H22N6O4 — CID 171409110

IUPAC4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCC#CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C23H22N6O4/c1-4-5-19(30)28-9-8-15(13-28)29-21-20(22(24)25-26-23(21)31)18(27-29)7-6-14-10-16(32-2)12-17(11-14)33-3/h10-12,15H,8-9,13H2,1-3H3,(H2,24,25)(H,26,31)/t15-/m0/s1
InChIKeyKZTXKJBWSQKMHZ-HNNXBMFYSA-N
MW446.47 g/mol
LogP0.92
Rot. Bonds3

About 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 171409110) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID171409110
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESCC#CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C23H22N6O4/c1-4-5-19(30)28-9-8-15(13-28)29-21-20(22(24)25-26-23(21)31)18(27-29)7-6-14-10-16(32-2)12-17(11-14)33-3/h10-12,15H,8-9,13H2,1-3H3,(H2,24,25)(H,26,31)/t15-/m0/s1
InChIKeyKZTXKJBWSQKMHZ-HNNXBMFYSA-N
XLogP0.92
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 174223216
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 174223211
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169089395
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-naphthalen-2-yl-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 171409139
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one;hydrochloride
CID 175044342
4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649336
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 171409110) is 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is CC#CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is KZTXKJBWSQKMHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-4-5-19(30)28-9-8-15(13-28)29-21-20(22(24)25-26-23(21)31)18(27-29)7-6-14-10-16(32-2)12-17(11-14)33-3/h10-12,15H,8-9,13H2,1-3H3,(H2,24,25)(H,26,31)/t15-/m0/s1.
What are the key properties of 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 446.47 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 171409110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).