2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine

C27H27N5OS — CID 167685880

IUPAC2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
SMILESC=S(N)(=O)c1ccc(-c2cnn3cc(-c4ccc(CCN(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H27N5OS/c1-31(2)15-14-19-8-10-20(11-9-19)21-16-29-27-25(17-30-32(27)18-21)23-12-13-26(34(3,28)33)24-7-5-4-6-22(23)24/h4-13,16-18H,3,14-15H2,1-2H3,(H2,28,33)
InChIKeyWEZYCSSAGMVHLJ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine

2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine (PubChem CID 167685880) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
PubChem CID167685880
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
SMILESC=S(N)(=O)c1ccc(-c2cnn3cc(-c4ccc(CCN(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H27N5OS/c1-31(2)15-14-19-8-10-20(11-9-19)21-16-29-27-25(17-30-32(27)18-21)23-12-13-26(34(3,28)33)24-7-5-4-6-22(23)24/h4-13,16-18H,3,14-15H2,1-2H3,(H2,28,33)
InChIKeyWEZYCSSAGMVHLJ-UHFFFAOYSA-N
XLogP4.27
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 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) is 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine is C=S(N)(=O)c1ccc(-c2cnn3cc(-c4ccc(CCN(C)C)cc4)cnc23)c2ccccc12.
What is the InChIKey of 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine?
The InChIKey is WEZYCSSAGMVHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-31(2)15-14-19-8-10-20(11-9-19)21-16-29-27-25(17-30-32(27)18-21)23-12-13-26(34(3,28)33)24-7-5-4-6-22(23)24/h4-13,16-18H,3,14-15H2,1-2H3,(H2,28,33).
What are the key properties of 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine?
2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine has a molecular weight of 469.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 167685880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).