7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H27N7O5S — CID 59462265

IUPAC7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=S(C)(=O)NC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12
InChIInChI=1S/C28H27N7O5S/c1-34-14-8-12(4-5-16(14)40-26(34)38)10-29-24(36)13-9-15(35-17(32-13)6-7-31-35)25(37)30-11-27-18-21-19(27)23-20(27)22(18)28(21,23)33-41(2,3)39/h4-9,18-23H,2,10-11H2,1,3H3,(H,29,36)(H,30,37)(H,33,39)
InChIKeyMWLYUSHIYOGRAF-UHFFFAOYSA-N
MW573.64 g/mol
LogP0.18
Rot. Bonds8

About 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462265) has the molecular formula C28H27N7O5S and a molecular weight of 573.64 g/mol. Its IUPAC name is 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462265
Molecular FormulaC28H27N7O5S
Molecular Weight573.64 g/mol
Exact Mass573.18
IUPAC Name7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=S(C)(=O)NC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12
InChIInChI=1S/C28H27N7O5S/c1-34-14-8-12(4-5-16(14)40-26(34)38)10-29-24(36)13-9-15(35-17(32-13)6-7-31-35)25(37)30-11-27-18-21-19(27)23-20(27)22(18)28(21,23)33-41(2,3)39/h4-9,18-23H,2,10-11H2,1,3H3,(H,29,36)(H,30,37)(H,33,39)
InChIKeyMWLYUSHIYOGRAF-UHFFFAOYSA-N
XLogP0.18
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462265) is 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=S(C)(=O)NC12C3C4C1C1C2C3C41CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12.
What is the InChIKey of 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MWLYUSHIYOGRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O5S/c1-34-14-8-12(4-5-16(14)40-26(34)38)10-29-24(36)13-9-15(35-17(32-13)6-7-31-35)25(37)30-11-27-18-21-19(27)23-20(27)22(18)28(21,23)33-41(2,3)39/h4-9,18-23H,2,10-11H2,1,3H3,(H,29,36)(H,30,37)(H,33,39).
What are the key properties of 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 573.64 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]cuban-1-yl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).