3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine

C27H28N6O2S — CID 163291553

IUPAC3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
SMILESCONSc1ccc(-c2cnn3cc(-c4ccc(OCCCN(C)C)nc4)cnc23)c2ccccc12
InChIInChI=1S/C27H28N6O2S/c1-32(2)13-6-14-35-26-12-9-19(15-28-26)20-16-29-27-24(17-30-33(27)18-20)22-10-11-25(36-31-34-3)23-8-5-4-7-21(22)23/h4-5,7-12,15-18,31H,6,13-14H2,1-3H3
InChIKeyGYEUVPHBSITXAX-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.10
Rot. Bonds10

About 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine

3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 163291553) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID163291553
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
SMILESCONSc1ccc(-c2cnn3cc(-c4ccc(OCCCN(C)C)nc4)cnc23)c2ccccc12
InChIInChI=1S/C27H28N6O2S/c1-32(2)13-6-14-35-26-12-9-19(15-28-26)20-16-29-27-24(17-30-33(27)18-20)22-10-11-25(36-31-34-3)23-8-5-4-7-21(22)23/h4-5,7-12,15-18,31H,6,13-14H2,1-3H3
InChIKeyGYEUVPHBSITXAX-UHFFFAOYSA-N
XLogP5.10
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162317828
CID 162317828
N,N-dimethyl-2-[4-[3-(4-methylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethanamine
CID 145001857
2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
CID 167685880
3-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 146089357
3-[[5-(2-fluorophenyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 126471087
3-(4-ethylsulfanylnaphthalen-1-yl)-6-[4-(3-pyrrolidin-1-ylpropyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 167059580
N-[5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]sulfanylmethanamine
CID 167058498
4-[6-(4-propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
S-[4-[6-[4-(3-aminoazetidin-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 163291474
5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-(2-methylpropyl)-3H-imidazo[4,5-b]pyrazin-2-one
CID 126469374
S-[4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]thiohydroxylamine
CID 167065155
4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894215

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine (CID 163291553) is 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine is CONSc1ccc(-c2cnn3cc(-c4ccc(OCCCN(C)C)nc4)cnc23)c2ccccc12.
What is the InChIKey of 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is GYEUVPHBSITXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-32(2)13-6-14-35-26-12-9-19(15-28-26)20-16-29-27-24(17-30-33(27)18-20)22-10-11-25(36-31-34-3)23-8-5-4-7-21(22)23/h4-5,7-12,15-18,31H,6,13-14H2,1-3H3.
What are the key properties of 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine?
3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 500.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[4-(methoxyamino)sulfanylnaphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 163291553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).